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We are constructing porous inorganic-organic hybrid molecules and solids, many of which contain coordinatively unsaturated metal centers. In this work, we use multifunctional ²-diketone ligands as building blocks to prepare extended-solid and molecular porous materials that are capable of reacting with a variety of guest molecules.
Breakthrough results were achieved during the reporting period in the areas of organic spintronics. (A) For the first time the giant magnetic resistance (GMR) was observed in spin valve with an organic spacer. Thus we demonstrated the ability of organic semiconductors to transport spin in GMR devices using rubrene as a prototype for organic semiconductors. (B) We discovered the electrical bistability and spin valve effect in a ferromagnet /organic semiconductor/ ferromagnet heterojunction. The mechanism of switching between conducting phases and its potential applications were suggested. (C) The ability of V(TCNE) x to inject spin into organic semiconductors such as rubrene was demonstrated for the first time. The mechanisms of spin injection and transport from and into organic magnets as well through organic semiconductors were elucidated. (D) In collaboration with the group of OSU Prof. Johnston-Halperin we reported the successful extraction of spin polarized current from a thin film of the organic-based room temperature ferrimagnetic semiconductor V[TCNE] x and its subsequent injection into a GaAs/AlGaAs light-emitting diode (LED). Thus all basic steps for fabrication of room temperature, light weight, flexible all organic spintronic devices were successfully performed. (E) A new synthesis/processing route for preparation of V(TCNE) x enabling control of interface and film thicknesses at the nanoscale was developed at OSU. Preliminary results show these films are higher quality and what is extremely important they are substantially more air stable than earlier prepared V(TCNE) x . In sum the breakthrough results we achieved in the past two years form the basis of a promising new technology, Multifunctional Flexible Organic-based Spintronics (MFOBS). MFOBS technology enables us fabrication of full function flexible spintronic devices that operate at room temperature.
The overall objective of this project was to develop and fabricate a multifunctional cathode with high activities in acidic electrolytes for the oxygen reduction and evolution reactions for Li-air batteries. It should enable the development of Li-air batteries that operate on hybrid electrolytes, with acidic catholytes in particular. The use of hybrid electrolytes eliminates the problems of lithium reaction with water and of lithium oxide deposition in the cathode with sole organic electrolytes. The use of acid electrolytes can eliminate carbonate formation inside the cathode, making air breathing Li-air batteries viable. The tasks of the project were focused on developing hierarchical cathode structures and bifunctional catalysts. Development and testing of a prototype hybrid Li-air battery were also conducted. We succeeded in developing a hierarchical cathode structure and an effective bifunctional catalyst. We accomplished integrating the cathode with existing anode technologies and made a pouch prototype Li-air battery using sulfuric acid as catholyte. The battery cathodes contain a nanoscale multilayer structure made with carbon nanotubes and nanofibers. The structure was demonstrated to improve battery performance substantially. The bifunctional catalyst developed contains a conductive oxide support with ultra-low loading of platinum and iridium oxides. The work performed in this project has been documented in seven peer reviewed journal publications, five conference presentations, and filing of two U.S. patents. Technical details have been documented in the quarterly reports to DOE during the course of the project.
The research has been focused to design, fabricate, and develop high temperature/high sensitivity novel multifunctional chemical sensors for the selective detection of fossil energy gases used in power and fuel systems. By systematically studying the physical properties of the LnBaCo 2 O 5+d (LBCO) [Ln=Pr or La] thin-films, a new concept chemical sensor based high temperature chemical resistant change has been developed for the application for the next generation highly efficient and near zero emission power generation technologies. We also discovered that the superfast chemical dynamic behavior and an ultrafast surface exchange kinetics in the highly epitaxial LBCO thin films. Furthermore, our research indicates that hydrogen can superfast diffuse in the ordered oxygen vacancy structures in the highly epitaxial LBCO thin films, which suggest that the LBCO thin film not only can be an excellent candidate for the fabrication of high temperature ultra sensitive chemical sensors and control systems for power and fuel monitoring systems, but also can be an excellent candidate for the low temperature solid oxide fuel cell anode and cathode materials.
The Center for Thermal Spray Research (CTSR) at Stony Brook University in partnership with its industrial Consortium for Thermal Spray Technology is investigating science and technology related to advanced metallic alloy bond coats and ceramic thermal barrier coatings for applications in the hot section of gasified coal-based high hydrogen turbine power systems. In conjunction with our OEM partners (GE and Siemens) and through strategic partnership with Oak Ridge National Laboratory (ORNL) (materials degradation group and high temperature materials laboratory), a systems approach, considering all components of the TBC (multilayer ceramic top coat, metallic bond coat & superalloy substrate) is being taken during multi-layered coating design, process development and subsequent environmental testing. Recent advances in process science and advanced in situ thermal spray coating property measurement enabled within CTSR has been incorporated for full-field enhancement of coating and process reliability. The development of bond coat processing during this program explored various aspects of processing and microstructure and linked them to performance. The determination of the bond coat material was carried out during the initial stages of the program. Based on tests conducted both at Stony Brook University as well as those carried out at ORNL it was determined that the NiCoCrAlYHfSi (Amdry) bond coats had considerable benefits over NiCoCrAlY bond coats. Since the studies were also conducted at different cycling frequencies, thereby addressing an associated need for performance under different loading conditions, the Amdry bond coat was selected as the material of choice going forward in the program. With initial investigations focused on the fabrication of HVOF bond coats and the performance of TBC under furnace cycle tests , several processing strategies were developed. Two-layered HVOF bond coats were developed to render optimal balance of density and surface roughness and resulted in improved TBC lifetimes. Processing based approaches of identifying optimal processing regimes deploying advanced in-situ coating property measurements and in-flight diagnostic tools were used to develop process maps for bond coats. Having established a framework for the bond coat processing using the HVOF process, effort were channeled towards fabrication of APS and VPS bond coats with the same material composition. Comparative evaluation of the three deposition processes with regard to their microstrcuture , surface profiles and TBC performance were carried out and provided valuable insights into factors that require concurrent consideration for the development of bond coats for advanced TBC systems. Over the course of this program several advancements were made on the development of durable thermal barrier coatings. Process optimization techniques were utilized to identify processing regimes for both conventional YSZ as well as other TBC compositions such as Gadolinium Zirconate and other Co-doped materials. Measurement of critical properties for these formed the initial stages of the program to identify potential challenges in their implementation as part of a TBC system. High temperature thermal conductivity measurements as well as sintering behavior of both YSZ and GDZ coatings were evaluated as part of initial efforts to undersand the influence of processing on coating properties. By effectively linking fundamental coating properties of fracture toughness and elastic modulus to the cyclic performance of coatings, a durability strategy for APS YSZ coatings was developed. In order to meet the goals of fabricating a multimaterial TBC system further research was carried out on the development of a gradient thermal conductivity model and the evaluation of sintering behavior of multimaterial coatings. Layer optimization for desired properties in the multimaterial TBC was achieved by an iterative feedback approach utilizing process maps and in-situ and ex-situ coating property sensors. Addressing the challenges pertaining to the integration of the two materials YSZ and GDZ led to one of most the critical outcomes of this program, the development of durable multimaterial, multifunctional TBC systems.
This ORNL-Shell CRADA developed and investigated ionic liquids (ILs) as multifunctional additives for next-generation low-viscosity engine oils. Several groups of oil-miscible ILs were successfully designed and synthesized with high thermal stability, non-corrosiveness, excellent wettability, and most importantly effective anti-scuffing/anti-wear and friction reduction characteristics. Synergistic effects between the common anti-wear additive zinc dialkyldithiophosphate (ZDDP) and a particular group of ILs were discovered with > 30% friction reduction and 70% wear reduction compared with using ZDDP or IL alone. The IL+ZDDP tribofilm distinguishes itself from the IL or ZDDP tribofilms with substantially higher contents of metal phosphates but less metal oxides and sulfur compounds. Notably, it was revealed that the actual concentrations of functional elements on the droplet surface of the oil containing IL+ZDDP are one order magnitude higher than their nominal values. Such significantly increased concentrations of anti-wear agents are presumably expected for the oilsolid interface and believed to be responsible for the superior lubricating performance. A prototype SAE 0W-16 engine oil using a synergistic IL+ZDDP pair as the anti-wear additive has been formulated based on the compatibility between the IL and other additives. Sequence VIE full-scale engine dynamometer tests demonstrated fuel economy improvement (FEI) for this prototype oil and revealed the individual contributions from the lower oil viscosity and reduced boundary friction. The impact of IL and IL+ZDDP on exhaust emission catalyst was investigated using an accelerated small engine aging test and results were benchmarked against ZDDP.
In this project, multifunctional nanostructured spintronic and magnetoelectric materials were investigated by experimental and computational efforts for applications in energy efficient electronic systems that integrate functionalities and thus have the potential to enable a new generation of faster responding devices and increased integration densities. The team systematically investigated transition metal (TM)-doped ZnO nanostructures, silicide nanorods, magnetoelectric oxides, and ferroelectric/ferromagnetic heterostructures. In what follows, we report the progress made by researchers during the above period in developing and understanding of 1) Spintronics nanostructures; 2) Resistive switching phenomenon in oxides for memory devices; 3) Magnetoelectric multiferroics; 4) Novel high-k gate oxides for logic devices; 5) Two dimensional (2D) materials; and 6) Theoretical studies in the above fields.
Sapphire Energy, Inc. (SEI) is a leader in large-scale photosynthetic algal biomass production, with a strongly cohesive research, development, and operations program. SEI takes a multidiscipline approach to integrate lab-based strain selection, cultivation and harvest and production scale, and extraction for the production of Green Crude oil, a drop in replacement for traditional crude oil.. SEI’s technical accomplishments since 2007 have produced a multifunctional platform that can address needs for fuel, feed, and other higher value products. Figure 1 outlines SEI’s commercialization process, including Green Crude production and refinement to drop in fuel replacements. The large scale algal biomass production facility, the SEI Integrated Algal Biorefinery (IABR), was built in Luna County near Columbus, New Mexico (see fig 2). The extraction unit was located at the existing SEI facility in Las Cruces, New Mexico, approximately 95 miles from the IABR. The IABR facility was constructed on time and on budget, and the extraction unit expansion to accommodate the biomass output from the IABR was completed in October 2012. The IABR facility uses open pond cultivation with a proprietary harvesting method to produce algal biomass; this biomass is then shipped to the extraction facility for conversion to Green Crude. The operation of the IABR and the extraction facilities has demonstrated the critical integration of traditional agricultural techniques with algae cultivation knowledge for algal biomass production, and the successful conversion of the biomass to Green Crude. All primary unit operations are de-risked, and at a scale suitable for process demonstration. The results are stable, reliable, and long-term cultivation of strains for year round algal biomass production. From June 2012 to November 2014, the IABR and extraction facilities produced 524 metric tons (MT) of biomass (on a dry weight basis), and 2,587 gallons of Green Crude. Additionally, the IABR demonstrated significant year over year yield improvements (2013 to 2014), and reduction in the cost of biomass production. Therefore, the IABR fulfills a number of critical functions in SEI’s integrated development pipeline. These functions are critical in general for the commercialization of algal biomass production and production of biofuels from algal biomass.
Imagine the possibility of non-invasive, non-radiation based Magnetic resonance imaging (MRI) in combating cardiac disease. Researchers at the Savannah River National Laboratory (SRNL) are developing a process that would use nanotechnology in a novel, targeted approach that would allow MRIs to be more descriptive and brighter, and to target specific organs. Researchers at SRNL have discovered a way to use multifunctional metallic gold-manganese nanoparticles to create a unique, targeted positive contrast agent. SRNL Senior Scientist Dr. Simona Hunyadi Murph says she first thought of using the nanoparticles for cardiac disease applications after learning that people who survive an infarct exhibit up to 15 times higher rate of developing chronic heart failure, arrhythmias and/or sudden death compared to the general population. Without question, nanotechnology will revolutionize the future of technology. The development of functional nanomaterials with multi-detection modalities opens up new avenues for creating multi-purpose technologies for biomedical applications.
Examine catalytic conversion of lignin using multifunctional catalysts that are able to depolymerize and oxidize lignin to a vanillin-rich stream. Examine separation processes for isolation of vanillin from product mixtures. Conduct preliminary experiments to determine if deconstructed lignin streams can be metabolized by Pseudomonas putida.
Multifunctional iron oxide-gold hybrid nanostructures have been produced via solution chemistries and investigated for analyte detection. Gold nanoparticles of various shapes have been used for probing surface-enhanced Raman scattering (SERS) effects as they display unique optical properties in the visible-near IR region of the spectrum. When coupled with other nanoparticles, namely iron oxide nanoparticles, hybrid structures with increased functionality were produced. By exploiting their magnetic properties, nanogaps or “hot spots” were rationally created and evaluated for SERS enhancement studies. The “hot spots” were created by using a seeded reaction to increase the gold loading on the iron oxide support by 43% by weight. SERS Nanomaterials were evaluated for their ability to promote surface-enhanced Raman scattering of a model analyte, 4-mercaptophenol. The data shows an enhancement effect of the model analyte on gold decorated iron oxide nanoparticles.
Nanoparticles with large amounts of surface area and unique characteristics that are distinct from their bulk material provide an interesting application in the enhancement of inelastic scattering signal. Surface Enhanced Raman Spectroscopy (SERS) strives to increase the Raman scattering effect when chemical species of interest are in the close proximity of metallic nnaostructures. Gold nanoparticles of various shapes have been used for sensing applications via SERS as they demonstrate the greatest effect of plasmonic behavior in the visible-near IR region of the spectrum. When coupled with other nanoparticles, namely iron oxide nanoparticles, hybrid structures with increased functionality were produced. Multifunctional iron oxide-gold hybrid nanostructures have been created via solution chemistries and investigated for analyte detection of a model analyte. By exploiting their magnetic properties, nanogaps or “hot spots” were rationally created and evaluated for SERS enhancement studies.
This project designed a new type of multi-functional lightweight proppant. The proppant is utilized as the conventional lightweight proppant but also transports microorganisms to coalbed reservoirs. The proppant is coated with a polymer which protects the methanogenic microorganisms and serves as a time-release delivery for methane generation. To produce the multifunctional proppant, we assigned five tasks: 1) culturing methanogenic microbes from natural carbon sources; 2) identifying optimized growth and methanogenesis conditions for the microbial consortia; 3) synthesizing the lightweight ceramic proppant; 4) encapsulating the consortia and proppant; and 5) demonstrating lab scale simulated performance by monitoring in-situ methane generation and hydraulic conductivity. Task 1) To evaluate the feasibility of ex-situ cultivation, natural microbial populations were collected from various hydrocarbon-rich environments and locations characterized by natural methanogenesis. Different rank coals, complex hydrocarbon sources, hydrocarbon seeps, and natural biogenic environments were incorporated in the sampling. Three levels of screening allowed selection of microbial populations, favorable nutrient amendments, sources of the microbial community, and quantification of methane produced from various coal types. Incubation periods of up to 24 weeks were evaluated at 23°C. Headspace concentrations of CH 4 and CO 2 were analyzed by gas chromatography. After a two-week incubation period of the most promising microbes, generated headspace gas concentrations reached 873,400 ppm for methane and 176,370 ppm for carbon dioxide. Task 2) A central composite design (CCD) was used to explore a broad range of operational conditions, examine the effects of the important environmental factors, such as temperature, pH and salt concentration, and query a feasible region of operation to maximize methane production from coal. Coal biogasification was optimal for this consortium at an initial pH value of 5.5, at 30 °C, and at a NaCl concentration 3.7 mg/cm 3 (i.e., 145,165 ppm). Task 3) To create the lightweight ceramic proppant, the kaolinite and iron oxide (Fe 2 O 3 ) mixture were sintered under reducing atmosphere varying partial pressures of oxygen from 1.7×10 -13 atm to 1.8×10-11 atm. The Fe 2 O 3 reduces to FeO and reacts with kaolinite decomposed to mullite to form Fe 2 SiO 4 , FeSiO 3 , and FeAl 2 O 4 . As a result the proppant develops large pores (~100 µm), giving it a low bulk density (1.43 g/cm 3 ), and high porosity (45.2 vol%) at P_(O_2 )of 1.8×10 -11 atm. The proppant sintered at P_(O_2 )of 1.7×10 -13 atm is characterized by smaller pores (26 µm), higher density (1.72 g/cm3) and lower porosity (37.5 vol%). Crush resistance testing at 9,000 psi yields 6.8 wt% fine particles increasing to 17.7 wt% in porous samples. Acid solubility varies from 5.5 wt% loss increasing to 12.9 wt% in porous samples. Task 4 and 5) The microbial consortia obtained from the optimized condition and lightweight proppant were encapsulated by calcium-alginate polymer. The encapsulation system, including microbes and a proppant, was stored at 20°C and 36°C. The sample stored at 36°C generated 7.1×[10] 3 ppm of methane at 670 h, whereas the sample incubated at 20°C generated 1.1×[10] 3 ppm of methane. Benchtop lab-scale bioreactors were constructed and showed with real-time measurements that, as the microbes produced methane, the pH decreased, and hydrogen and carbon dioxide gases were consumed. A calcium ion-selective sensor revealed the release mechanism of the microbes from encapsulation. The calcium ions interconnecting the alginate monomers were disassociated by counter cations such as protons and potassium ions. The counter cations bound to the carboxyl group on the alginate monomer, which thus lost its ionic interactions with the calcium ions, resulting in decomposition of the hydrogel structure. Furthermore, the conductivity was increased to ~700 mD-ft from ~530 mD-ft once the encapsulated sample was applied to the coal pack. The particle size of coal was reduced when the encapsulated sample was added to the coal. The reduced coal size implied that the microbes would consume the hydrocarbon in coal.
The research carried out within this grant focused on characterizing spin crossover (SCO) transitions, i.e., the change in spin state, in metal-organic frameworks (MOFs). MOFs are three-dimensional networks in which metal ions or clusters are connected to multidentate ligands. By combining high porosity, large surface area, guest selectivity, structural flexibility, and SCO properties, MOFs provide a promising platform for the development of multifunctional materials, such as molecular switches, memory devices, and chemical sensors. To characterize the SCO properties of MOFs at the molecular level, we have developed a hybrid Monte Carlo / molecular dynamics (MC/MD) method that builds upon the ligand field molecular mechanics (LFMM) model. Within LFMM, conventional molecular mechanics (MM) energy expressions are supplemented with an additional term that effectively represents the ligand field stabilization energy (LFSE) arising from the splitting and different occupation of the d-based molecular orbitals. LFMM thus explicitly includes energy contributions that depend on both the instantaneous coordination geometry and the electronic structure of the metal centers. In our MC/MD method, the original LFMM model is combined with a Monte Carlo scheme based on the Metropolis acceptance/rejection criterion that is used to model spin-crossover transitions in bulk materials with multiple metal centers. We have applied our hybrid MC/MD method to investigate the SCO behavior of {Fe(pz)[Pt(CN) 4 ]}, a prototypical MOF, upon adsorption of various guest molecules. In all cases, excellent agreement was found with the available experimental data, which allowed us to develop a fundamental understanding of the molecular mechanisms that govern spin transitions in MOFs. By correlating molecular-level guest molecule-framework interactions with macroscopic SCO properties, our analysis provides design principles, at the fundamental level, for the development of MOF materials that can efficiently exploit the energy differences between spin states for gas detection and molecular sensing.
The 200 West Area Pump-and-Treat (P&T) Facility at the Hanford Site is a multifunctional groundwater treatment facility consisting of unit processes to remove radionuclides such as uranium (U) and technetium (Tc-99) as well as other inorganic (nitrate and hexavalent chromium), and organic (carbon tetrachloride and trichloroethene) contaminants. The RAD building of the P&T Facility removes U and Tc-99 using ion exchange chromatography. In 2016, the Purolite A530E resin used for the Tc-99 removal was replaced and the spent resin was analyzed. In addition to Tc-99, the Purolite A530E resin also retained I-129 and Co-60; however, the resin loading was dominated by common groundwater constituents such as calcium, iron, silicon, and sulfate.
Buildings consume 73% of the energy produced in the United States [1, 2]. Advanced sensors, controls, and communications have the potential to reduce the energy consumption of buildings by 20–40% [3, 4]. Currently, installation and wiring costs for sensors are quite high, making it cost-prohibitive for building managers to deploy large quantities of advanced sensors [5]. Wireless sensors have recently been deployed in buildings to provide the information necessary for optimal control of heating, ventilation, and air-conditioning and lighting systems [6, 7]. Wireless sensors have the unique advantage of being suitable for easily retrofitting existing buildings at a minimal labor cost, and the flexibility to be placed at optimal, observable locations. However, current commercially available wireless sensors are still very expensive ($150–300/node). Thus, revolutionary technological improvements in wireless sensors are required to promote inherently low-cost manufacturing for building applications to successfully exploit the energy efficiency opportunities in buildings.In this report, we present the efforts carried out at Oak Ridge National Laboratory and Molex Inc. toward exploring the design, implementation, and performance evaluation of low-cost, self-powered wireless sensors—including temperature, relative humidity, occupancy, and indoor air quality sensors—to enable advanced control applications that reduce energy consumption in buildings. Our focus is to demonstrate a novel multifunctional sensor platform that will evolve with advances in materials technology, low-cost printing techniques, nano-antennas, and co-integration of monitoring, control, and communication circuitry. We also present a low-power and bandwidth-efficient wireless communication technology that can be driven by energy harvesting in self-powered wireless sensors. It is based on code-phase-shift keying (CPSK) spread-spectrum signaling that improves both transmitter range and power consumption. The objective is to minimize the number of components within the wireless transceiver and reduce power consumption to allow sensor networks powered by energy harvesting, thus eliminating the expense and effort of periodically replacing the sensor batteries. Current state-of-the-art radio technologies have demonstrated 25–30 mA current consumption for the transmitter. Our prototype demonstrations lowered the consumption to 4 mA using spread-spectrum-based CPSK so that solar cells can be used with indoor lighting to recharge a battery indefinitely. Therefore, the system can run with no attention or maintenance for the life of the components, which is expected to be 20 years. The developed technology has the potential to generate fully printable wireless sensors with costs on the order of $1–10/node.
The overall goal of this project is to utilize the Co-Solvent Enhanced Lignocellulosic Fractionation (CELF) as a platform technology to realize transformation of real biomass feedstocks to fungible transportation fuels. CELF is a solvolysis method that seeks to break the cost barrier for biomass deconstruction so that high yield liquid intermediates from both sugars and lignin can be recovered for their subsequent catalytic conversion to fungible transportation fuels. It is important for the DOE EERE mission to focus on supporting platform technologies that enable greater end-to-end utilization of biomass whereby the co-development of both process and catalyst is streamlined. CELF is one of the most competitive platform technologies that uses multifunctional co-solvents THF and water to provide the cleanest intermediate product streams that can allow advanced catalysts to be developed on real feedstocks instead of model compounds. For this project, we developed a hybrid catalytic process that first applies CELF homogeneous catalysis to convert solid biomass to a liquid stream containing intermediate fuel precursors (FPs) such as furfural (FF) and 5-hydroxymethylfurfural (5-HMF). Afterwards, a second heterogeneous catalytic step was then applied to selectively hydrodeoxygenate (HDO) the FPs produced from biomass into gasoline blendstocks methylfuran (MF) and dimethylfuran (DMF). Concurrently, capitalizing on CELF’s efficient lignin extraction capabilities, we further explored production C9+ cyclic hydrocarbons from biomass lignin to improve overall process economics. For the first step, the CELF process was optimized to achieve yields of >95% for FF and >60% for HMF from the xylan and glucan fractions in poplar wood, respectively. For the second step, we created a patent-pending bifunctional Cu-Ni solid catalyst that is tolerant to real product streams from the CELF process and simultaneously produce MF and DMF blendstocks at >80% yields. To provide more market versatility, we further explored the production of 2-pentanol from MF and have achieved >70% yields. During this project’s three year period, we also developed a dynamically informed technoeconomic computer model that helped to guide key project decisions that allowed us to reach a final biofuel selling price (MFSP) of <$\$$3/GGE (gallon gasoline equivalent) and total biomass carbon utilization of 60%. We also determined that the MFSP in our model could be further reduced to below $\$$2/GGE if the value of the lignin-derived aromatic hydrocarbon fuels could be sold at diesel-range prices (>$\$$500/tonne). Our process model was designed to consume 288 tonnes per day of poplar wood chips with minor consumption of hydrogen to produce a range of fuel blendstocks suitable for use in the transportation sector. The project was successful in meeting DOE EERE program criteria for application of an all-catalytic biofuels process to achieve a biofuel selling price target of <$\$$3/GGE as well as to achieve a 60% reduction in greenhouse gas emissions (GHG) compared to conventional fossil petroleum processes. At project completion, the outlined catalytic process reported total utilization of up to 60% of the carbon found in biomass, rivaling more mature biological cellulosic ethanol technologies at a fraction of the fixed and operating costs. This project also resulted in 7 peer-reviewed publications, 2 provisional inventions, and 1 patent pending. NOTE: This public version of the document contains redacted text, tables, and figures as indicated within the document.
Catalysis is the core of modern chemical conversions—the production processes for the vast majority of our fuels and chemicals use catalysts. Solid and molecular catalysts increase chemical transformation rates (reactivity) by lowering energy barriers for chemical reactions and can increase the yield of desired products (selectivity) by controlling the relative rates of competing reactions. High catalytic reactivity and selectivity reduce the required energy input, the number of process steps, and unwanted byproducts in the overall catalytic conversion. New catalysts will enable more efficient chemical transformations of raw materials and interconversion of the energy stored in chemical bonds with thermal and electrical energy. Advancing our understanding of and ability to control catalyzed reactions is essential to ensure the long-term economic viability of the energy and chemical industries. Over the past decade, advances in the characterization of working catalysts, theory and computation, and high-precision chemical and materials synthesis have enabled impressive progress in catalysis science. This progress has provided detailed insight into how reactions occur and has led to increased appreciation of the intrinsic complexity of catalytic processes. Understanding this complexity has further enabled advances in areas as diverse as high-temperature transformation of hydrocarbons, low-temperature conversion of highly functionalized bio-derived compounds, highly selective synthesis of complex molecules, and improved electrochemical processes. By integrating the knowledge gained from studies of homogeneous, heterogeneous, and biological catalysts, we are beginning to understand and take advantage of the remarkably diverse capabilities of catalysts based on multifunctional molecular complexes, functionalized porous materials, and stabilized nanostructures and single atoms. A Basic Research Needs workshop held in May 2017 identified five Priority Research Directions that address complexity in catalysis science. This emerging and transformative approach will lead to catalysts with unprecedented reactivity and selectivity for use in critical energy and chemical technologies.