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Engineering metal–metal oxide surfaces for high-performance oxygen reduction on Ag–Mn electrocatalysts

Understanding fundamental material–property relationships in mixed-element catalyst systems is crucial to advancing the viability of renewable electrochemical energy technologies, an important part of creating a more sustainable future. Herein, we report our insight on the nature and dynamics of highly active silver–manganese oxide (Ag–MnOx) catalyst surfaces for the oxygen reduction reaction (ORR) via a combined experimental–theoretical approach. Experimentally, we synthesize well-mixed Ag–Mn co-deposited thin films that are measurably flat and smooth, despite Mn surface migration and oxidation upon air exposure and electrochemical measurements. Cyclic voltammetry in 0.1 M KOH demonstrates up to 10-fold specific activity enhancements over pure Ag at 0.8 V vs. RHE for Ag-rich films (70–95% Ag in bulk). To further understand the Ag–Mn system, separate samples were synthesized with small amounts of Mn sequentially deposited onto the surface of a pure Ag thin film (Mn@Ag), ranging from partial to full surface coverage (down to 0.3 nm Mn $cm^{-2}_{geo}$ ~ 0.2 μg Mn $cm^{-2}_{geo}$). These sequentially deposited Mn@Ag films show analogous performance to their co-deposited counterparts indicating similar enhanced active sites. With density functional theory (DFT), we calculate that this enhancement arises from the tuned d-band of these material surfaces owing to the optimal hybridization of the electronic structures in specific Ag and MnO x geometries. Together, electrochemical measurements, DFT calculations, X-ray absorption spectroscopy, and valence-band X-ray photoelectron spectroscopy suggest synergistic electronic interactions between Ag and MnOx yield enhanced oxygen adsorption, and thus ORR activity, with DFT highlighting the Ag–MnO x interface sites as the most enhanced. This work demonstrates how combined experimental–theoretical methods can help design electrocatalysts with enhanced electrocatalytic properties and understand the nature of complex mixed metal–metal oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impact of Lattice Mismatch and Stoichiometry on the Structure and Bandgap of (Fe,Cr)2O3 Epitaxial Thin Films

The structural properties of high-quality epitaxial (Fe1-xCrx)2O3 thin films are investigated across the composition range. Epitaxial films are deposited on a-Al2O3(0001) substrates by oxygen-plasma-assisted molecular beam epitaxy. Corundum (Fe1-xCrx)2O3 supercells relaxed by density functional theory confirm that the non-linear behavior of the bulk lattice parameters originates in the magnetic structure of the alloy films. High-resolution x-ray diffraction reveals the degree of epitaxial strain relaxation in the films, with Cr-rich films remaining partially strained to the Al2O3 substrate. For intermediate compositions, a lattice expansion and non-Poisson-like tetragonal distortion are found. Scanning transmission electron microscopy and electron energy loss spectroscopy reveal a columnar grain structure in the films, with uniform mixing of cations on the nanometer scale. Oxygen non-stoichiometry is quantified by non-Rutherford resonant elastic scattering measurements utilizing 3.04 MeV He+. Intermediate-composition films are found to be slightly over-stoichiometric, resulting in the observed lattice expansion. Cr-rich films, in contrast, appear to be slightly oxygen deficient. A model is proposed to explain these results based on the energetics of oxygen defect formation and rate of oxygen diffusion in the corundum lattice. Compressive biaxial strain is found to reduce the bandgap of epitaxial Cr2O3 relative to the bulk value. The relationships which are elucidated between epitaxial film structure and optical properties can be applied to bandgap optimization in the (Fe,Cr)2O3 system.

Environmental Molecular Sciences Laboratory↗

Understanding the Oxygen Reduction Reaction Activity and Oxidative Stability of Pt Supported on Nb-Doped TiO 2

Commercial fuel cell electrocatalyst degradation results from carbon electrocatalyst support oxidation at high operating potential transients. Guided by density functional theory (DFT) calculations, Nb-doped TiO 2 (NTO) was synthesized, which exhibits a unique combination of high surface area, high electrical conductivity, and high porosity. Here, this catalyst retained 78 % of its initial electrochemically active surface area compared with 57.6 % retained by Pt/C following the DOE/FCCJ protocol for accelerated stability test. Strong metal–support interactions, which were predicted by DFT calculations and confirmed experimentally by X-ray photoelectron spectroscopy and kinetics measurements, resulted in 21 % higher oxygen reduction reaction mass activity (at 0.9 V vs. reversible hydrogen electrode) on Pt/NTO compared with commercial Pt/C. The ex situ activity and durability of Pt/NTO translated to a fuel cell. The rise in electrode ohmic resistance and non-electrode concentration overpotential indicate that improving the conductivity of NTO and optimizing the catalyst ink formulation are critical next steps in the development of Pt/NTO-catalyzed proton exchange membrane fuel cells.

30 DIRECT ENERGY CONVERSION↗

Ag Alloying in Cu 2– y Ag y Ba(Ge,Sn)Se 4 Films and Photovoltaic Devices

Trigonal Cu 2 BaGe 1–x Sn x Se 4 (CBGTSe) has recently gained interest as a potential photovoltaic absorber to target mitigation of antisite defect formation in Cu 2 ZnSn(S,Se) 4 . This study examines partial substitution of Cu by Ag as a potential approach to tune the properties of Ag-incorporated CBGTSe in the following aspects: 1) phase stability and crystal structure as a function of Ag content; 2) film morphology and grain structure; 3) charge carrier properties; 4) band positions; and 5) charge carrier kinetics and recombination. Up to 20% of Cu can be substituted by Ag in CBGTSe, while above 20% a phase mixture appears. Increasing Ag content induces larger average grain size and reduced hole carrier densities. In contrast, photoelectron spectroscopy and photoluminescence measurements reveal negligible impact of Ag substitution on ionization potential (≈5.4 eV) and electron affinity (≈3.7 eV). Also, Ag content offers negligible impact on carrier lifetimes (few ns). Consistent with these fundamental properties, solar cells based on two different Ag/(Ag + Cu) ratios (≈0% and ≈20%) show comparable power conversion efficiencies (≈2.7–2.8%). Finally, these results indicate that CBGTSe films and solar cells may be less sensitive to Ag substitution compared to Cu 2 ZnSn(S,Se) 4 , at least at the current level of absorber and device optimization.

14 SOLAR ENERGY↗

Co-Optimization of Fuels & Engines: Properties of Co-Optima Core Research Gasolines

The Co-Optima Core gasolines are a set of fuels developed to have similar autoignition properties but a wide range of composition. The primary compositional components varied were isoparaffins, cycloparaffins, olefins, aromatics, and ethanol. These fuels are being used extensively across the DOE national laboratories in fuel property and engine combustion research.They provide a consistent baseline across research platforms. This document is a compilation of chemical analysis and property data on these fuels, including basic properties such as density, octane numbers, heating value, Reid vapor pressure, and distillation. Elemental composition is reported, as well as detailed hydrocarbon analysis and functional group analysis by NMR spectroscopy. Enthalpy of vaporization at 20 deg C as well as true vapor pressure over the temperature range -20 deg to 120 deg C are also reported.

30 DIRECT ENERGY CONVERSION↗

Orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix

The direct variational determination of the two-electron reduced-density matrix (2-RDM) corresponding to an atomic or molecular system is usually carried out in a basis of real-valued atom-centered Gaussian basis functions, under the assumption that the 2-RDM is a real-valued quantity. Furthermore, for systems that possess orbital angular momentum symmetry, the description of states with a well-defined, nonzero z projection of the orbital angular momentum requires a computational framework generalized to include either complex basis functions or a complex-valued 2-RDM. We consider a semidefinite program suitable for the direct optimization of a complex-valued 2-RDM and explore the role of orbital angular momentum constraints in systems that possess the relevant symmetries. For atomic systems, constraints on the expectation values of the square and z projection of the orbital angular momentum operator allow one to optimize 2-RDMs for multiple orbital angular momentum states. Similarly, in linear molecules, orbital angular momentum projection constraints enable the description of multiple electronic states and, moreover, the application of such constraints is essential for a qualitatively correct description of the electronic structure. For example, in the case of molecular oxygen, we demonstrate that orbital angular momentum constraints are necessary to recover the correct energy ordering of the lowest-energy singlet and triplet states near the equilibrium geometry. However, care must still be taken in the description of the dissociation limit, because the 2-RDM-based approach is not size consistent, and the size-consistency error varies dramatically, depending on the z projections of the spin and orbital angular momenta.

74 ATOMIC AND MOLECULAR PHYSICS↗

Probing lithium mobility at a solid electrolyte surface

Abstract Solid-state electrolytes overcome many challenges of present-day lithium ion batteries, such as safety hazards and dendrite formation 1,2 . However, detailed understanding of the involved lithium dynamics is missing due to a lack of in operando measurements with chemical and interfacial specificity. Here we investigate a prototypical solid-state electrolyte using linear and nonlinear extreme-ultraviolet spectroscopies. Leveraging the surface sensitivity of extreme-ultraviolet-second-harmonic-generation spectroscopy, we obtained a direct spectral signature of surface lithium ions, showing a distinct blueshift relative to bulk absorption spectra. First-principles simulations attributed the shift to transitions from the lithium 1 s state to hybridized Li- s /Ti- d orbitals at the surface. Our calculations further suggest a reduction in lithium interfacial mobility due to suppressed low-frequency rattling modes, which is the fundamental origin of the large interfacial resistance in this material. Our findings pave the way for new optimization strategies to develop these electrochemical devices via interfacial engineering of lithium ions.

25 ENERGY STORAGE↗

High–Performance NiCo 2 O 4 /Graphene Quantum Dots for Asymmetric and Symmetric Supercapacitors with Enhanced Energy Efficiency

For the sustainable growth of future generations, energy storage technologies like supercapacitors and batteries are becoming more and more common. However, reliable and high-performance materials’ design and development is the key for the widespread adoption of batteries and supercapacitors. Quantum dots with fascinating and unusual properties are expected to revolutionize future technologies. However, while the recent discovery of quantum dots honored with a Nobel prize in Chemistry, their benefits for the tenacious problem of energy are not realized yet. In this context, herein, chemical-composition tuning enabled exceptional performance of NiCo 2 O 4 (NCO)/graphene quantum dots (GQDs) is reported, which outperform the existing similar materials, in supercapacitors. A comprehensive study is performed on the synthesis, characterization, and electrochemical performance evaluation of highly functional NCO/GQDs in supercapacitors delivering enhanced energy efficiency. The high-performance, functional NCO/GQDs electrode materials are synthesized by the incorporation of GQDs into NCO. The effect of variable amount of GQDs on the energy performance characteristics of NCO/GQDs in supercapacitors is studied systematically. In-depth structural and chemical bonding analyses using X-ray diffraction (XRD) and Raman spectroscopic studies indicate that all the NCO/GQDs composites crystallize in the spinel cubic phase of NiCo 2 O 4 while graphene integration evident in all the NCO/GQDs. The scanning electron microscopy imaging analysis reveals homogeneously distributed spherical particles with a size distribution of 5–9 nm validating the formation of QDs. The high-resolution transmission electron microscopy analyses reveal that the NCOQDs are anchored on graphene sheets, which provide a high surface area of 42.27 m 2 g –1 and high mesoporosity for the composition of NCO/GQDs-10%. In addition to establishing reliable electrical connection to graphene sheets, the NCOQDs provide reliable 3D-conductive channels for rapid transport throughout the electrode as well as synergistic effects. Chemical-composition tuning, and optimization yields NCO/GQDs-10% to deliver the best specific capacitance of 3940 Fg –1 at 0.5 Ag –1 , where the electrodes retain ≈98% capacitance after 5000 cycles. The NCO/GQD-10%//AC asymmetric supercapacitor device demonstrates outstanding energy density and power density values of 118.04 Wh kg –1 and 798.76 W kg –1 , respectively. The NCO/GQDs-10%//NCO/GQDs-10% symmetric supercapacitor device delivers excellent energy and power density of 24.30 Wh kg –1 and 500 W kg –1 , respectively. These results demonstrate and conclude that NCO/GQDs are exceptional and prospective candidates for developing next-generation high-performance and sustainable energy storage devices.

25 ENERGY STORAGE↗

CO Oxidation on Au/TiO 2 : Condition-Dependent Active Sites and Mechanistic Pathways

We present results of ab initio electronic structure and molecular dynamics simulations (AIMD), as well as microkinetic modeling of CO oxidation catalyzed by TiO2 supported Au nanocatalysts. A coverage-dependent microkinetic analysis, based on energetics obtained with density functional methods, shows that the dominant kinetic pathway, activated oxygen species, and catalytic active sites are all strongly depended on both temperature and oxygen partial pressure. A dynamic single atom catalytic (DSAC) mechanism for CO oxidation is proposed to be the dominant (but not the exclusive) pathway for this reaction under oxidative conditions below T < 400 K. This mechanism proceeds via an Au+-CO species that transfers from the Au-cluster to a surface oxygen ad-atom, where it reacts with the TiO2 support with a Mars van Krevelen mechanism to form CO2 and subsequently reintegrates back into the gold cluster to complete the catalytic cycle. At 300 = T = 600 K oxygen-bound single Au+CO sites and the perimeter sites of the Au-nanoparticle work in tandem to optimally catalyze the reaction. Above 600 K a variety of alternate pathways associated with the perimeter sites of the Au nanoparticle and/or the single atom site are found to be the most active pathways. Overall our results highlight the importance of the dynamic behavior of interfacial area between the catalysts and the support, which allows for a high degree of adaptation. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for Department of Energy by Battelle. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

Wang, Yang-Gang↗

Using degrees of rate control to improve selective n-butane oxidation over model MOF-encapsulated catalysts: sterically-constrained Ag 3 Pd(111)

Metal nanoparticles encapsulated within metal organic frameworks (MOFs) offer steric restrictions near the catalytic metal that can improve selectivity, much like in enzymes. A microkinetic model is developed for the regio-selective oxidation of n -butane to 1-butanol with O 2 over a model for MOF-encapsulated bimetallic nanoparticles. The model consists of a Ag 3 Pd(111) surface decorated with a 2-atom-thick ring of (immobile) helium atoms which creates an artificial pore of similar size to that in common MOFs, which sterically constrains the adsorbed reaction intermediates. The kinetic parameters are based on energies calculated using density functional theory (DFT). The microkinetic model was analysed at 423 K to determine the dominant pathways and which species (adsorbed intermediates and transition states in the reaction mechanism) have energies that most sensitively affect the reaction rates to the different products, using degree-of-rate-control (DRC) analysis. This analysis revealed that activation of the C–H bond is assisted by adsorbed oxygen atoms, O*. Unfortunately, O* also abstracts H from adsorbed 1-butanol and butoxy as well, leading to butanal as the only significant product. This suggested to (1) add water to produce more OH*, thus inhibiting these undesired steps which produce OH*, and (2) eliminate most of the O 2 pressure to reduce the O* coverage, thus also inhibiting these steps. Combined with increasing butane pressure, this dramatically improved the 1-butanol selectivity (from 0 to 95%) and the rate (to 2 molecules per site per s). Moreover, 40% less O 2 was consumed per oxygen atom in the products. Under these conditions, a terminal H in butane is directly eliminated to the Pd site, and the resulting adsorbed butyl combines with OH* to give the desired 1-butanol. These results demonstrate that DRC analysis provides a powerful approach for optimizing catalytic process conditions, and that highly selectivity oxidation can sometimes be achieved by using a mixture of O 2 and H 2 O as the oxidant. This was further demonstrated by DRC analysis of a second microkinetic model based on a related but hypothetical catalyst, where the activation energies for two of the steps were modified.

catalysis (heterogeneous), materials and chemistry↗

TU-F-18A-03: Improving Tissue Segmentation for Monte Carlo Dose Calculation Using DECT Data

Purpose: To develop a new segmentation technique using dual energy CT (DECT) to overcome limitations related to segmentation from a standard Hounsfield unit (HU) to electron density (ED) calibration curve. Both methods are compared with a Monte Carlo analysis of dose distribution. Methods: DECT allows a direct calculation of both ED and effective atomic number (EAN) within a given voxel. The EAN is here defined as a function of the total electron cross-section of a medium. These values can be effectively acquired using a calibrated method from scans at two different energies. A prior stoichiometric calibration on a Gammex RMI phantom allows us to find the parameters to calculate EAN and ED within a voxel. Scans from a Siemens SOMATOM Definition Flash dual source system provided the data for our study. A Monte Carlo analysis compares dose distribution simulated by dosxyz-nrc, considering a head phantom defined by both segmentation techniques. Results: Results from depth dose and dose profile calculations show that materials with different atomic compositions but similar EAN present differences of less than 1%. Therefore, it is possible to define a short list of basis materials from which density can be adapted to imitate interaction behavior of any tissue. Comparison of the dose distributions on both segmentations shows a difference of 50% in dose in areas surrounding bone at low energy. Conclusion: The presented segmentation technique allows a more accurate medium definition in each voxel, especially in areas of tissue transition. Since the behavior of human tissues is highly sensitive at low energies, this reduces the errors on calculated dose distribution. This method could be further developed to optimize the tissue characterization based on anatomic site.

60 APPLIED LIFE SCIENCES↗

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA through an optimized choice of reference orbitals and energy components, rather than a modification of the RPA correlation functional itself. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation energy, which is then scaled by a constant. Comprehensive benchmarks across molecules, bulk solids, and surface systems demonstrate that optRPA26 consistently achieves high accuracy, with mean absolute errors of 0.05 eV for W4-11-RE reaction energies, 0.07 eV for cohesive energies, 0.09 eV for metal oxide formation energies, 0.11–0.12 eV for adsorption of small molecules on metals, and 0.06 eV for adsorption on oxides. In addition, optRPA26 correctly captures phase stability in metal oxides and magnetic metals. The optRPA26 approach can be run using standard RPA implementations, highlighting its potential as a general-purpose reference method that can accurately capture covalent, ionic, metallic, and van der Waals bonding in molecules, solids, and interfaces.

Adsorption↗

Understanding the Unique Reactivity of Cu for Electrochemical CO 2 Reduction with a 3-Site Model

Cu-based catalysts for the electrochemical reduction of CO 2 and CO exhibit a perplexingly unique reactivity toward multicarbon based products compared to other studied electrocatalysts. Here, in this study, we use insights gained from a recent phenomenological 3-site microkinetic model and grand-canonical density functional theory calculations to clarify the importance of an underemphasized aspect critical to Cu’s unique reactivity: a population of so-called “reservoir” sites. Using model Cu surface motifs, we discuss how these types can be represented by undercoordinated structural defects like step edges and grain boundaries which form a network of highly anisotropic migration channels. These pathways are found to be amenable for feeding *CO over time to reactive sites like Cu adatoms more active toward C–C coupling. These results highlight an often overlooked aspect of catalyst optimization: reservoir site engineering, which exploits surface mobility and presents an equally important avenue for electrocatalyst engineering oversimply maximizing active site densities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗

Properties of reactively sputtered oxygenated cadmium sulfide (CdS:O) and their impact on CdTe solar cell performance

Oxygenated cadmium sulfide (CdS:O) is commonly used as the n-type window layer in high-performance CdTe heterojunction solar cells. This layer is deposited by reactive sputtering, but the optimal amount of oxygen in the sputtering ambient is highly dependent on the specific system and process employed. In this work, the intrinsic properties of CdS:O were measured as a function of the oxygen content (0%–10%) in the sputtering ambient and correlated to device performance with the goal of better defining optimal CdS:O properties for CdTe solar cells. Optimal performance was found using CdS:O films that contained ∼40 at. % oxygen as measured by Rutherford backscattering spectrometry. X-ray photoelectron spectroscopy confirmed these results and showed that oxygen is incorporated primarily as oxygenated sulfur compounds (SO{sub x}). Device efficiency improved from 10.5% using CdS to >14% with CdS:O due largely to increases in short-circuit current density as well as a modest improvement in open-circuit voltage. The transparency of the CdS:O films was well correlated with observed improvements in blue quantum efficiency with increasing oxygen content. The optical bandgap of as-deposited CdS:O was identified as a simple metric for process optimization and transfer, with 2.8 eV being ideal for the device architecture employed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Correlation functions from a unified variational principle: Trial Lie groups

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Creating Favorable Pt/Co Interfaces via a Two‐Step Approach for Constructing Highly Durable PtCo Intermetallic Fuel Cell Catalysts

Structurally ordered PtCo intermetallics are one of the most promising oxygen-reduction catalysts in proton exchange membrane fuel cells (PEMFCs) due to their intrinsically improved catalytic activity and stability relative to PtCo solid-solution alloys. However, increasing the heating temperature to achieve a desirable high degree of ordering results in severe particle agglomeration and low mass activity and stability. Herein, a two-step synthesis approach is developed to create an L1 2 -Pt 3 Co intermetallic structure with an increased ordering degree and well-dispersed ultrafine particles. The first step of the synthesis yields ultrafine Pt nanoparticles that are well-dispersed on the ZIF-8-derived carbon support. The second adsorption step enables us to fine-tune the Pt and Co interfaces, assisted by optimal amino acids, to establish a favorable Co-rich environment around fine Pt nanoparticles, facilitating Co diffusion into the Pt crystalline under mild thermal conditions (<800 °C). In conclusion, this two-step ordered L1 2 -Pt 3 Co catalyst is systematically evaluated using membrane electrode assemblies under heavy-duty vehicle (HDV) conditions and demonstrated exceptional performance and durability, retaining 1.35 A cm -2 only a 7% loss in current density at 0.7 V after an extensive accelerated stress test of 150,000 voltage cycles.

30 DIRECT ENERGY CONVERSION↗

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Experimental and theoretical studies disagree on the energetics of methane adsorption on carbon materials. However, this information is critical for the rational design and optimization of the structure and composition of adsorbents for natural gas storage. The delicate nature of dispersion interactions, polarization of both the adsorbent and the adsorbate, interplay between H-bonding and tetrel bonding, and induced dipole/Coulomb interactions inherent to methane physisorption require computational treatment at the highest possible level of theory. In this study, we employed the smallest reasonable computational model, a maquette of porous carbon surfaces with a central site for substitution and methane binding. The most accurate predictions of methane adsorption energetics were achieved by electron-correlated molecular orbital theory CCSD(T) and hybrid density functional theory MN15 calculations employing a saturated, all-electron basis set. Here, the characteristic geometry of methane adsorption on a carbon surface (“lander approach”) arises due to bonding interactions of the adsorbent π-system with the proximal H–C bonds of methane, in addition to tetrel bonding between the antibonding orbital of the distal C–H bond and the central atom of the maquette (C, B, or N). The polarization of the electron density, structural deformations, and the comprehensive energetic analysis clearly indicate a ∼3 kJ mol –1 preference for methane binding on the N-substituted maquette. The B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed. The calculated thermodynamic results indicate a strategy for incorporating electron-enriched substitutions (e.g., N) into carbon materials as a way to increase methane storage capacity over electron-deficient (e.g., B) modifications. The thermochemical analysis was revised for establishing a conceptual agreement between the experimental isosteric heat of adsorption and the binding enthalpies from statistical thermodynamics principles.

03 NATURAL GAS↗