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At least 55 records · Page 3

Mechanochemistry-Induced Strong Metal–Support Interactions Construction toward Enhanced Hydrogenation

The construction of strong metal–support interactions (SMSIs) represented an attractive approach to producing supported noble metal nanocatalysts possessing enhanced stability by overlayer encapsulation. The development of facile approaches capable of achieving efficient, controllable, and extensive SMSI overlayer formation, particularly under neat and ambient conditions, is a long-standing challenge. In this work, a mechanochemistry-driven pathway was deployed for efficient and controllable SMSI construction under neat and ambient conditions to customize the capsulation degree and overlayer structures toward enhanced catalysis. The reducibility of the additives and the high interaction efficiency provided by the mechanochemical treatment could afford abundant active intermediates (e.g., Ti 3+ species and oxygen defects) within a short time to induce and tune the overlayer encapsulation. This facile approach could be extensively deployed to TiO2-derived nanocatalysts with diverse phases, diverse reducible metal oxides-involved systems, and different supported noble metal nanoparticles. Enhanced hydrogenation activity was achieved by the as-afforded nanocatalysts upon SMSI construction and further tuned by the encapsulation degree.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tuning Strong Metal–Support Interactions via Synergistic Alloying

The encapsulation phenomenon associated with strong metal-support interaction (SMSI) has been largely restricted to catalyst systems consisting of group VIII metals with high surface energy and reducible transition metal oxide supports with low surface energy. Here, we demonstrate an encapsulation phenomenon that, while sharing morphological similarities with conventional SMSI, follows a distinctive pathway. This is shown by the encapsulation of CuAu nanoparticles (NPs) supported on highly ordered pyrolytic graphite (HOPG). Through dynamic monitoring of Cu, Au, and Cu 50 Au 50 NPs in an oxidizing atmosphere using ambient-pressure X-ray photoelectron spectroscopy, we show that this spontaneous encapsulation is achieved through the synergistic effect of the alloying elements. Specifically, the surface segregation of Cu promotes dissociative O 2 adsorption, leading to the formation of atomic O species, while the subsurface enrichment of Au hinders O incorporation into the bulk of CuAu NPs. Consequently, O spillover onto the graphite support occurs, resulting in the oxidation of the HOPG surface into graphitic oxide species. The higher affinity of the graphitic oxide species toward the Cu-segregated surface prompts their migration from the HOPG support to encapsulate the CuAu NPs. Finally, these results transcend the conventional SMSI and bear practical implications for the design and development of heterogeneous catalysts, particularly in carbon-supported alloy systems.

36 MATERIALS SCIENCE↗

Effect of Fe on Co-Based SiO2Al2O3 Mixed Support Catalyst for Fischer–Tropsch Synthesis in 3D-Printed SS Microchannel Microreactor

This research explores the effect of a composite support of SiO2 and Al2O3 with Fe and Co incorporated as catalysts for Fischer–Tropsch synthesis (FTS) using a 3D-printed stainless steel (SS) microchannel microreactor. Two mesoporous catalysts, FeCo/SiO2Al2O3 and Co/SiO2Al2O3, were synthesized via a one-pot (OP) method and extensively characterized using N2 physisorption, XRD, SEM, TEM, H2-TPR, TGA-DSC, FTIR, and XPS. H2-TPR results revealed that the synthesis method significantly affected the reducibility of metal oxides, thereby influencing the formation of active FTS sites. SEM-EDS and TEM further revealed a well-defined hexagonal matrix with a porous surface morphology and uniform metal ion distribution. FTS reactions, carried out in the 200–350 °C temperature range at 20 bar with a H2/CO molar ratio of 2:1, exhibited the highest activity for FeCo/SiO2Al2O3, with up to 80% CO conversion. Long-term stability was evaluated by monitoring the catalyst performance for 30 h on stream at 320 °C under identical reaction conditions. The catalyst was initially active for the methanation reaction for up to 15 h, after which the selectivity for CH4 declined. Correspondingly, the C4+ selectivity increased after 15 h of time-on-stream, indicating a shift in the product distribution toward longer-chain hydrocarbons. This trend suggests that the catalyst undergoes gradual activation or restructuring under reaction conditions, which enhances chain growth over time. The increase in C4+ products may be attributed to the stabilization of the active sites and suppression of methane or light hydrocarbon formation.

Biochemistry & Molecular Biology↗

Segregation resistant perovskite oxides with surface modification

A method and a composition to stabilize the surface cation chemistry of the perovskite or related oxides, and thus, to minimize or completely avoid the detrimental segregation and phase separation of dopant cations at the surface can include modifying the surface with more oxidizable metal cations and/or more oxidizable metal oxides, thereby reducing the oxygen vacancy concentration at the very surface.

Yildiz, Bilge↗

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

Thermochemical conversion of biomass to produce drop-in quality biofuels typically involves hydrodeoxygenation (HDO) steps following catalytic fast pyrolysis (CFP) to remove excess oxygen and create a more stable bio-oil product. HDO involves co-feeding the CFP vapor-phase product and H2 gas over a bi-functional catalyst. Reducible metal oxide-supported noble-metal catalysts (e.g., Pt/TiO2) are promising materials for HDO chemistry, with recent work aiming to elucidate the role of various Pt/TiO2 actives sites (i.e., Pt-metal, TiO2-support, Pt-TiO2-interfacial sites) in the competing desired deoxygenation and undesired decarboxylation/decarbonylation reactions for important classes of CFP vapor model compounds. Carboxylic acids are one important class of bio-derived compounds that has not been studied extensively for HDO on Pt/TiO2, particularly at the atomic level. Past experimental work evaluating Pt/C and Pt/TiO2 catalysts for acetic acid HDO (AA-HDO) demonstrated selectivity toward C-C and C-O bond-dissociation products, respectively. This work utilizes atomic-scale modeling to discern the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in AA-HDO. Using Pt(111) and Pt-TiO2-interface surface models, adsorption and reaction energetics calculated by density functional theory provide fundamental insights into the role of interfacial sites and oxygen vacancies in promoting desired deoxygenation pathways over undesired decarboxylation/decarbonylation pathways.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

Ionic liquid catholytes and electrochemical devices containing same

An ionic liquid catholyte includes an ionic liquid, such as 1-ethyl-3-methylimidazolium chloride (EMICl), at least one half of a redox couple, and a sodium salt. The ionic liquid catholyte is suitable for use as a liquid cathode in an electrochemical device including an anode current collector, an anode in contact with the anode current collector, a cathode current collector, a liquid cathode in contact with the cathode current collector, and a solid electrolyte separating the anode and cathode current collectors. The one half of the redox couple includes a metal in a first oxidation state that is oxidized or reduced to yield the metal in a second oxidation state, and the redox couple includes the metal in the first oxidation state and the metal in the second oxidation state. The solid electrolyte is permeable to sodium ions and is in contact with the liquid anode and the liquid cathode.

Angell, Charles Austen↗

Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

Metal–organic frameworks (MOFs) with open metal sites have been widely investigated for the selective adsorption of small molecules via redox mechanisms where charge transfer can take place between the binding site and the adsorbate of interest. Quantum-chemical screening methods based on density functional theory have emerged as a promising route to accelerate the discovery of MOFs with enhanced binding affinities toward various adsorbates. However, the success of this approach is linked to the accuracy of the underlying density functional approximations (DFAs). In this work, we compare commonly used generalized gradient approximation (GGA), GGA+U, and meta-GGA exchange-correlation functionals in modeling redox-dependent binding at open metal sites in MOFs using O 2 and N 2 as representative small molecules. We find that the self-interaction error inherent to the widely used Perdew, Burke, and Ernzerhof (PBE) GGA predicts metal sites that are artificially redox-active, as evidenced by their strong binding affinities, short metal–adsorbate bond distances, and large degree of charge transfer. The incorporation of metal-specific, empirical Hubbard U corrections based on the transition metal oxide literature systematically reduces the redox activity of the open metal sites, often improving agreement with experiment. Additionally, the binding behavior shifts from strong chemisorption to weaker physisorption as a function of U. The M06-L meta-GGA typically predicts binding energies between those of PBE-D3(BJ) and PBE-D3(BJ)+U when using empirically derived U values from the transition metal oxide literature. Despite the strong sensitivity of the binding affinities toward a given DFA, the GGA, GGA+U, and meta-GGA approaches often yield the same qualitative trends and structure–property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

Abstract Many technologically relevant materials for advanced energy storage and catalysis feature reduced transition‐metal (TM) oxides that are often nontrivial to prepare because of the need to control the reducing nature of the atmosphere in which they are synthesized. Herein, we show that an ab initio predictive synthesis strategy can be used to produce multi‐gram‐scale products of various MgV x O y ‐type phases (δ‐MgV 2 O 5 , spinel MgV 2 O 4 , and MgVO 3 ) containing V 3+ or V 4+ relevant for Mg‐ion battery cathodes. Characterization of these phases using 25 Mg solid‐state NMR spectroscopy illustrates the potential of 25 Mg NMR for studying reversible magnesiation and local charge distributions. Rotor‐assisted population transfer (RAPT) is used as a much‐needed signal‐to‐noise enhancement technique. The ab initio guided synthesis method is seen as a step forward towards a predictive synthesis strategy for targeting specific complex TM oxides with variable oxidation states of technological importance.

Lee, Jeongjae↗

Protective role of silicon in the high-temperature oxidation of titanium

We investigated the oxidation of pure titanium and Ti-0.8 at.% Si at 800 ° C in Ar-O 2 and O 2 to clarify how dilute silicon additions enhance the oxidation resistance of titanium. The effect of silicon stemmed from differences in oxide growth rather than oxygen dissolution in the metal. Initially, silicon reduced outward oxide growth and completely eliminated inward growth, which we attributed to the continuous Ti 5 Si 3 layer formed at the oxide-metal interface. Furthermore, after breakdown of the Ti 5 Si 3 layer, the oxide — containing silicon — became lamellar but remained more compact and possibly slower growing than the oxide on pure titanium.

36 MATERIALS SCIENCE↗

Activating magnetite ores for aqueous ironmaking at high current densities

Low-temperature electrochemical cells reducing iron oxides to metal in alkaline electrolytes can support fully electrified steelmaking processes. Previous studies on these cells have primarily focused on high-surface-area hematite, Fe 2 O 3 , reactants whereas attempts to reduce suspensions of magnetite, Fe 3 O 4 —one of the two feedstocks for existing ironmaking reactors—have generally been limited to low rates of reaction (<30 mA cm −2 ). Here, in this study, we control the crystalline domain size of Fe 2 O 3 and Fe 3 O 4 particles in 10 M NaOH electrolytes to study how the nanoscale morphology of oxides controls the rate of electrochemical ironmaking. Rotating-ring disk electrode measurements of Fe 2+ , in situ Raman spectroscopy of the electrode surface, and ex situ electron microscopy were consistent with a hypothesized passivation process at Fe 3 O 4 surfaces that may prevent the continuous formation of soluble intermediates. Sufficiently small (<100 nm diameter) oxide particles yielded Fe partial current densities >160 mA cm −2 , a fivefold increase relative to previously reported rates for Fe 3 O 4 suspensions and comparable to active Fe 2 O 3 . Electron microscopy revealed that electrodeposited films were composed of micron-scale crystalline Fe domains with a porous film of Fe 3 O 4 nanoparticles and supports a model where Fe is grown primarily from soluble Fe 2+ intermediates. Based on these insights, inactive blast-furnace-grade iron-oxides were transformed into high surface area nanoparticles (1.6 to 229.2 m 2 g −1 ) via reprecipitation, leading to a ninefold enhancement in faradaic efficiency and an Fe partial current density of 120 mA cm −2 . When integrated with chlor-iron cells producing reagents for reprecipitation, this approach could lead to a cost-competitive process for electrochemical ironmaking from industrially relevant feedstocks.

TEM↗

Physical, Chemical, and Mineralogical Characterizations of MSWI Ash Product and Recommendations for Downstream Processing

The primary objectives of this project are to (1) systematically characterize MSWI ash, and (2) based on characterization findings, design preliminary flowsheets for downstream processing. To achieve these objectives, a total of ten tasks were completed, including sample collection, physical separation tests, liberation tests, synthetic MSWI ash preparation, elemental composition analysis, sequential chemical extraction, mineralogical characterization, pozzolanic activity characterization, thermal stability characterization, processing flowsheet design, TEA and T2M, and project performance reporting. Many useful findings and conclusions were obtained from the exhaustive efforts of this project from several different aspects, including: a) Valuable Metals in MSWI Ash: MSWI ash contains a diverse array of valuable metals. Based on potential recoverable values, the most valuable metals present in MSWI ash include Fe, Ti, Mn, Cu, Zn, V, Co, Ni, Sr, Sn, Ag, Mo, and Sc. Some of these metals have been identified as critical minerals by DOE and DOI, suggesting that MSWI is a promising feedstock for critical mineral recovery. Noticeable graphical and seasonable variations in the valuable metal content of MSWI ash were observed. Nevertheless, it was challenging to discern any clear, definitive patterns for conclusions from those observations. Compared with bottom ash, fly ash contains more volatile metals, such as Zn and Sn, but less nonvolatile metals, such as Fe, Mn, Cu, Zn, Co, and Ni. Mineralogical analyses showed that MSWI ash contains a substantial amount of calcium minerals, such as portlandite, lime, gypsum, and calcite. In addition, it was found that different types of valuable metals often exist in the same particles. b) Physical Separation of MSWI Ash: Both dry sieving and wet sieving were performed on MSWI ash. A notable disparity in the size distribution of the same material was observed when using the two different sieving methods. The disparity is due to the agglomeration of small particles. For the valuable metals investigated, no significant enrichment in a specific size fraction was observed, suggesting that it is challenging to preconcentrate the valuable metals through size fractionation. Due to the presence of ferromagnetic materials, such as Fe, most of the materials reported to the magnetic products obtained by dry magnetic separation. However, the enrichment effect is minimal due to the existence of particle agglomerates. Density separation at a cut-off density of 2.7 SG or higher led to noticeable enrichment of selected valuable metals, particularly Ti. The unburned carbon present in MSWI ash was effectively removed by flotation using diesel as the collector. A novel reagent scheme, Na2S plus cationic collectors, that can efficiently beneficiate nonferrous metals plus Co was developed. c) Liberation Tests: The particle size of MSWI ash was effectively reduced by grinding, and as a result, the encapsulated valuable metal particles (if any) were liberated to a certain degree. However, particle size reductions did not noticeably enhance the beneficiation performance using the physical separation methods, primarily due to the inefficiency of these methods in processing fine particles and/or a possibility that insufficient liberation is not a limiting factor for achieving satisfactory physical separation performance. Valuable metals were classified into water leachable, ion-exchangeable, acid soluble, reducible, oxidable, and insoluble forms. It was found that the distributions in the different categories, i.e., the occurrence modes of the valuable metals, were not affected by the particle size. d) Leaching Characteristics of Metals from MSWI Ash: Most of the valuable metals were extracted from the fly ash samples when using 1 M HCl or HNO3 as the lixiviant. The leaching reaction is a very fast process, which can reach equilibrium within the first 5 min. The releasing of Co, Ni and Ag are sensitive to leaching temperature, a higher recovery value could be obtained when using relatively higher leaching temperatures. The leachability of the valuable metals present in MSWI bottom ash is relatively lower than that of fly ash. Leaching recoveries increased with elevations in the acid concentration. Relatively high leaching recoveries were obtained for REEs, Mn, Co, Ni, Cu, and Zn using 1 M HCl or HNO3 as the lixiviant. Elevations in the reaction temperature noticeably increased the leachability of the valuable metals, whereas the leachability was barely influenced by oxidizing and reducing agents. Similar to fly ash, leaching valuable metals from bottom ash is a rapid process, with most of the leaching reaction completed within the first 5 minutes. e) Combusted iPhones: The original structure of iPhones was remained after treating at 400 ºC and 600 ºC, while after being treated at 800℃, the screen bent, and the back cover of iPhone melted. Increasing the combustion temperature to 1000℃, the screen scattered, and most of the components turned into ashes. Combustion enhanced the leachability of REEs, while the leachability of the other valuable metals, except for Zn, was barely affected. Most of the REEs present in the original iPhones occurred as oxidizable forms. With elevations in the combustion temperature up to 600 ºC, the oxidizable REEs were transformed to acid soluble forms. However, further elevations in temperature resulted in decreases in the acid soluble fraction and corresponding increases in the reducible and oxidizable forms. Additionally, combustion temperature also significantly altered the occurrence modes of other metals present in the iPhones. f) Synthetic MSWI Ash: It was found that in the absence of hydrogen peroxide, all the elements except for Si were leached to certain degrees. It is noteworthy that approximately 80% of Zn was leached with 1.2 M HCl. When hydrogen peroxide was added to the reaction system, noticeable increases in the leaching recovery of Fe, Mn, Co, Ni, and Cu were observed. The leaching recovery of Al and Si was barely affected by adding hydrogen peroxide. These results suggested that the majority of Zn in the synthetic MSWI ash existed as metal oxide, a portion of Fe, Mn, Co, Ni, and Cu existed as metal oxide, and Al and Si are associated with glasses which are difficult to leach. Additionally, the remaining Fe, Mn, Co, Ni, and Cu in the metallic form were efficiently oxidized in the presence of hydrogen peroxide. g) Pozzolanic Activity and Thermal Stability of MSWI Ash: MSWI fly ash has higher pozzolanic activity compared to the bottom ash sample, which indicates that the fly ash sample consumed more portlandite because of its smaller particle size as reactivity fundamentally relates to reaction surface area. However, after the recovery of valuable elements, the pozzolanic activity of both the valuable elements fraction and the less valuable elements-rich products decreased significantly, which means that the valuable elements recovery lowers the Ca(OH)2 consumption, thus leading to the low activity of SCM. h) Flowsheet Design for Metal Recovery from MSWI Ash: Based on the results of the comprehensive physical separation and acid leaching tests, circuits that enable the beneficiation of the valuable metals were developed. In these circuits, the valuable metals are recovered into nonferrous, ferrous, and other valuable metal concentrates, which are processed separately in the acid leaching step. The subsequent separation and purification steps are simplified due to the physical beneficiation step. In addition, the overall recovery cost is reduced since physical beneficiation is much cheaper compared with chemical processing. Using different technologies, such as selective precipitation and solvent extraction, a comprehensive hydrometallurgical circuit was designed, and compounds of Cu, Zn, Mn, Co, and Ni with a purity close to or even higher than 95% were successfully generated.

36 MATERIALS SCIENCE↗

Transformative Materials for High-Efficiency Thermochemical Production of Solar Fuels (Final Report)

Metal oxide-based two-step solar thermochemical (STC) H 2 O and CO 2 -splitting cycles are a promising route to convert solar thermal energy into fuels. The metal oxide materials are reduced at high temperatures (Step 1), and then at low (but still elevated) temperatures, the reduced oxide is used to split H 2 O or CO 2 (Step 2). However, current applications of these cycles are limited by the efficiency of the metal oxide materials. A lower temperature for reduction is desirable, but that brings a concomitant reduction in the driving force for gas splitting. So, designing novel, high-efficiency materials is challenging. Here, we devised and performed a joint computational-experimental project, combined with materials design strategies and high-throughput approaches with the goal to quickly discover and demonstrate novel thermochemical materials with superior properties. Our approach involves an active feedback loop between experimental and computational research. We have use our previously developed materials design map, to efficiently screen results from high-throughput first- principles computation to predict new compositions and subsequently to experimentally study the properties of novel, predicted materials. Experimental measurements of the thermodynamic properties of selected materials serve as a critical benchmark, not only in evaluating the STCH properties of synthesized compounds, but also serving as a validation dataset for computational approaches. We experimentally explored a set of predicted ABO3 perovskites and focus on obtaining high quality thermodynamic properties for validation of computational prediction of enthalpy and entropy of reduction. These thermodynamic quantities play a major role in designing materials with reduced temperatures of reduction but sufficient gas-splitting rates. Finding good validation between experimental and computational data for enthalpies of reduction, we turn to promising ABO3 materials modified by A and B site substitutions, opening an enormous combinatorial space of materials. We use our high-throughput approach to “tune in” the desired solar thermochemical (STC) properties for STC. This vast composition space can only be reasonably explored using the high-throughput approaches, both computational and experimental, of this proposal. Several promising novel oxide materials have been predicted, synthesized, and verified using our materials design approach.

08 HYDROGEN↗

Nickel Speciation and Methane Dry Reforming Performance of Ni/Ce x Zr 1-x O 2 Prepared by Different Synthesis Methods

Herein, ceria–zirconia-supported Ni catalysts (Ni/Ce 0.83 Zr 0.17 O 2 or Ni/CZ) are prepared by dry impregnation, strong electrostatic adsorption, coprecipitation (CP), and combustion synthesis (CS). The nature and abundance of Ni species in these samples are characterized by X-ray adsorption spectroscopy, temperature-programmed reduction, and CO chemisorption. The bulk synthesis methods (i.e., CP and CS) produce Ni cations that are incorporated into the CZ lattice forming mixed-metal oxides with Ni 3+ species at low Ni content. The formation of mixed-metal oxides increases the reducibility of CZ and increases the abundance of active surface oxygen. All NiO/CZ catalysts are active for methane dry reforming and retain some of their activity at a steady state. The initial methane conversion correlates linearly with the fraction of accessible Ni after reduction. The predominant path of catalyst deactivation strongly depends on the structure of the catalyst and, thus, on the synthesis method used. All catalysts experience agglomeration of Ni particles under reaction conditions. Improving the Ni dispersion to isolated species embedded in a support does not improve resistance to Ni particle growth. Coke formation is inversely related to the concentration of active surface oxygen. The dominant deactivation mechanism for catalysts made by CS is the encapsulation of Ni particles by the support.

03 NATURAL GAS↗

Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium-Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

Many technologically relevant materials for advanced energy storage and catalysis feature reduced transition-metal (TM) oxides that are often nontrivial to prepare because of the need to control the reducing nature of the atmosphere in which they are synthesized. In this report, we show that an ab initio predictive synthesis strategy can be used to produce multi-gram-scale products of various MgV x O y -type phases (δ-MgV 2 O 5 , spinel MgV 2 O 4 , and MgVO 3 ) containing V 3+ or V 4+ relevant for Mg-ion battery cathodes. Characterization of these phases using 25 Mg solid-state NMR spectroscopy illustrates the potential of 25 Mg NMR for studying reversible magnesiation and local charge distributions. Rotor-assisted population transfer (RAPT) is used as a much-needed signal-to-noise enhancement technique. The ab initio guided synthesis method is seen as a step forward towards a predictive synthesis strategy for targeting specific complex TM oxides with variable oxidation states of technological importance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CO oxidation on MgAl 2 O 4 supported Ir n : activation of lattice oxygen in the subnanometer regime and emergence of nuclearity-activity volcano

CO oxidation on Pt group metals is affected by the metal size and reducibility of the oxide support. In this study, we report that Ir supported on MgAl 2 O 4 , traditionally considered non-reducible, exhibits properties similar to reducible oxides when the Ir size is in the subnanometer regime. To show this effect, we synthesized subnanometer Ir clusters and compared their properties to single atoms and nanoparticles (1–1.5 nm). The CO oxidation activity is highest on Ir 0.6–0.8nm while showing distinctly different reaction orders in CO and O 2 (0, +0.4), than single atoms (1, 0) and nanoparticles (–1, +1). Microcalorimetry, in situ X-ray absorption, and infrared spectroscopies show that the CO-saturated Ir 0.6–0.8nm clusters could adsorb and activate O 2 despite binding CO more strongly than nanoparticles. Density functional theory calculations on CO saturated Ir 4 clusters suggest that the increased activity is due to the ability to activate O 2 on oxygen vacancies at the Ir–MgAl 2 O 4 interface. The findings show the important effect of the metal nuclearity on the support and catalyst properties and can guide future design of CO oxidation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of Surface Temperature on the Distribution and Reactivity of Rh Active Sites for CO Oxidation

Single–atom catalysts are a fast–emerging area in which late–transition metal atoms are supported on oxides, metals, and carbonaceous supports. They show great promise for selective chemical reactions due to their well–defined active sites, and significantly reduce precious metal loading. However, oxide–supported single–atom catalysts have drawbacks such as deactivation due to sintering, and there are on–going debates about the exact nature of the active sites. Herein we report a model system where the surface temperature during Rh deposition on a copper oxide support dictates the Rh size distribution. Here our temperature–programmed desorption experiments reveal that Rh clusters perform CO oxidation at lower temperature than single atoms, and isotopic labelling demonstrates differences in the mechanism in that the C–O bond is broken and reformed on clusters, as opposed to a pure Mars van Krevelen mechanism for CO oxidation at the single–atom Rh sites. We further examine the cluster size distributions with scanning tunneling microscopy and X–ray photoelectron spectroscopy which confirm the presence of both clusters and single atoms for the lower temperature deposition and only single atoms for the higher temperature deposition. Together, these results provide a fundamental understanding of the differences in the CO oxidation mechanism on Rh atoms and clusters.

36 MATERIALS SCIENCE↗

Recent advances in single-atom catalysts and single-atom alloys: opportunities for exploring the uncharted phase space in-between

Single-atom catalysts (SACs) have gained significant world-wide attention for exhibiting distinct reactivity and selectivity for important reactions, while utilizing precious metals at the ultimate limit of efficiency. SACs involving reducible oxide supports are good catalysts for oxidation reactions, and metal-acid site pairs enable Csingle bondC bond formation, but SACs can deactivate by sintering under reducing conditions. On the other hand, single-atom alloys (SAAs) are robust towards sintering and exhibit exceptional catalytic performance for a wide range of reactions under reducing conditions but can deactivate under oxidizing environments. Therefore, there is tremendous opportunity to explore and exploit catalytic reactivity between the SAC and SAA extremes. Furthermore, this paper focuses on recent advances in both fields and highlights prospects for future research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗