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At least 397 records · Page 22

Building Durable Multimetallic Electrocatalysts from Intermetallic Seeds

When combined with earth-abundant metals, Pt-based alloy nanoparticles (NPs) can be cost-effective electrocatalysts. However, these NPs can experience leaching of non-noble-metal components under harsh electrocatalytic conditions. In this work, the Skrabalak group has demonstrated a novel NP construct in which Pt-based random alloy surfaces are stabilized against non-noble-metal leaching by their deposition onto intermetallic seeds. These core@shell NPs are highly durable electrocatalysts, with the ability to tune catalytic performance by the core@shell architecture, surface alloy composition, and NP shape. This versatility was demonstrated in a model system in which random alloy (ra-) PtM surfaces were deposited onto ordered intermetallic (i-) PdCu seeds using seed-mediated co-reduction (SMCR). In the initial demonstration, ra-PtCu shells were deposited on i-PdCu seeds, with these core@shell NPs exhibiting higher specific and mass activities for the oxygen reduction reaction (ORR) when compared to similarly sized ra-PtCu NPs. These NPs also showed outstanding durability, maintaining ~85% in specific activity after 5000 cycles. Characterization of the NPs after use revealed minimal loss of Cu. The activity enhancement was attributed to the strained surface that arises from the lattice mismatch between the intermetallic core and random alloy surface. The outstanding durability was attributed to the ordered structure of the intermetallic core. The origin of this durability enhancement was investigated by classical molecular dynamics simulations, where Pt atoms were found to have a lower potential energy when deposited on an intermetallic core than when deposited on a random alloy core. Also, ordering of Cu atoms at the core@shell interface appears to enhance the overall binding between the core and the shell materials. Inspired by this initial demonstration, SMCR has been used to achieve shells of different random alloy compositions, PtM (M = Ni, Co, Cu, or Fe). This advance is significant because ligand effects vary as a function of PtM identity and Pt/M ratio. These features also influence the degree of surface strain imparted from the lattice mismatch between the core and shell materials. Like the initial demonstration, standout features of these core@shell NPs were high durability and resistance to non-noble metal leaching. Moving forward, efforts have been directed toward integrating shape-control to this core@shell NP construct. This integration is motivated by the shape-dependent catalytic performance of NPs derived from the selective expression of specific facets. Considering the initial i-PdCu@ra-PtCu system, NPs with a cubic shape have been achieved by judicious selection of capping ligands during SMCR. Evaluation of these NPs as catalysts for the electrooxidation of formic acid found that the nanocubic shape enhances catalytic performance compared to similar core@shell NPs with a spherical morphology. We envision that SMCR can be applied to other NP systems to achieve highly durable catalysts as the syntheses of monodisperse and shape-controlled intermetallic seeds are advanced. This Account highlights the role of intermetallic cores in providing more durable electrocatalysts. More broadly, the versatility of SMCR is highlighted as a route to integrate architecture, alloy surfaces, and shape within one NP system, and how this achievement is inspiring new high-performance and robust catalysts is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics

Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibrational Hamiltonian, the classical phonon Green's function can be precisely measured using molecular dynamics, which can then be used to rigorously assess the range of validity for self-consistent diagrammatic approaches in the classical limit. Here we use the bundled irreducible derivative approach to efficiently and precisely compute the cubic and quartic phonon interactions of CaF 2 , systematically obtaining the vibrational Hamiltonian purely in terms of irreducible derivatives. We demonstrate that the 4-phonon sunset diagram has an important contribution to the optical phonon linewidths beyond T = 500 K. Reasonable results are obtained even at T = 900 K when performing self-consistency using the 4-phonon loop diagram and evaluating the 3-phonon bubble and 4-phonon sunset diagrams post-self-consistency. Further improvements are obtained by performing quasiparticle perturbation theory, where both the 4-phonon loop and the real part of the 3-phonon bubble are employed during self-consistency. Finally, our irreducible derivative approach to self-consistent perturbation theory is a robust tool for studying anharmonic phonons in both the quantum and classical regimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Lattice Dynamics of Sb 2 Se 3 from Inelastic Neutron and X-Ray Scattering

The lattice dynamics of orthorhombic Sb 2 Se 3 is studied by a combination of inelastic neutron and 121 Sb nuclear inelastic scattering giving access to the total and Sb partial density of phonon states (DPS). The Se partial DPS is determined from the difference between the total and Sb partial DPS. The total DPS is determined at 39, 150, and 300 K, and an analysis of the temperature-induced mode shifts in combination with low-temperature powder diffraction data is provided. Using an earlier reported theoretical approach, the corresponding total and partial DPS of Sb 2 Se 3 are calculated by first-principles calculations. Herein, a detailed analysis of the Grüneisen parameter, element-specific and bulk Debye temperatures, and the mean force constants as derived from the experimental data and discrete Fourier transform calculations is provided. In general, the calculations underestimate the strength of the covalent Sb-Se bonds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Excitons in Hematite Fe 2 O 3 : Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories

We present a first-principles study of the short-time dynamics of excitons in hematite Fe 2 O 3 . We used time-dependent density functional theory (TD-DFT) with an underlying DFT+U treatment of electron interactions to characterize the electronic structure of excitons and nonadiabatic molecular dynamics theory (NA-MD) to determine their recombination (electronic ground-state recovery) and relaxation dynamics. Decoherence-corrected trajectory surface hopping approaches in NA-MD simulations yielded recovery times of ~1.1 to 1.8 ns and “higher-lying” exciton relaxation times of ~60 to 70 fs, in accord with experimentally derived lifetimes. With hematite phonons in the range of ~100 to 700 cm –1 , higher-lying excitons relax within one or two oscillations of the phonons before getting trapped into an electron–hole pair Exc-3 structure on the first excited state potential energy surface. This structure resembles already a pair of polarons (electron polaron plus hole polaron) with associated lattice distortions three (3) basal planes away. On longer time scales, the electron–hole bipolaronic pair hops to structures Exc-5, then Exc-7, then Exc-9, ... with the electron polaron and hole polaron separated by 5, 7, 9, ... basal planes in a process of charge separation. The largest frequency phonon ~672 cm –1 for the Exc-3 exciton structure is associated with the electron polaron moiety of the exciton. This phonon is a good candidate for giving rise to the recently observed and reported postexcitation transient IR absorption peak.

36 MATERIALS SCIENCE↗

Bandwidth Control and Symmetry Breaking in a Mott‐Hubbard Correlated Metal

Abstract In Mott materials strong electron correlation yields a spectrum of complex electronic structures. Recent synthesis advancements open realistic opportunities for harnessing Mott physics to design transformative devices. However, a major bottleneck in realizing such devices remains the lack of control over the electron correlation strength. This stems from the complexity of the electronic structure, which often veils the basic mechanisms underlying the correlation strength. This study presents control of the correlation strength by tuning the degree of orbital overlap using picometer‐scale lattice engineering. This study illustrates how bandwidth control and concurrent symmetry breaking can govern the electronic structure of a correlated SrVO 3 model system. This study shows how tensile and compressive biaxial strain oppositely affect the SrVO 3 in‐plane and out‐of‐plane orbital occupancy, resulting in the partial alleviation of the orbital degeneracy. The spectral weight redistribution under strain is derived and explained, which illustrates how high tensile strain drives the system toward a Mott insulating state. Implementation of such concepts can push correlated electron phenomena closer toward new solid‐state devices and circuits. These findings therefore pave the way for understanding and controlling electron correlation in a broad range of functional materials, driving this powerful resource for novel electronics closer toward practical realization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A climatically-derived global soil moisture data set for use in the GLAS atmospheric circulation model seasonal cycle experiment

Algorithms for point interpolation and contouring on the surface of the sphere and in Cartesian two-space are developed from Shepard's (1968) well-known, local search method. These mapping procedures then are used to investigate the errors which appear on small-scale climate maps as a result of the all-too-common practice of of interpolating, from irregularly spaced data points to the nodes of a regular lattice, and contouring Cartesian two-space. Using mean annual air temperatures field over the western half of the northern hemisphere is estimated both on the sphere, assumed to be correct, and in Cartesian two-space. When the spherically- and Cartesian-approximted air temperature fields are mapped and compared, the magnitudes (as large as 5 C to 10 C) and distribution of the errors associated with the latter approach become apparent.

Willmott, C. J.↗

Binary Superlattices of Gold Nanoparticles in Two Dimensions

Here, we have created two-dimensional (2D) binary superlattices by cocrystallizing gold nanoparticles (AuNPs) of two distinct sizes into √3 x √3 and 2 x 2 complex binary superlattices, derived from the hexagonal structures of the single components. The building blocks of these binary systems are AuNPs that are functionalized with different chain lengths of poly(ethylene glycol) (PEG). The assembly of these functionalized NPs at the air–water interface is driven by the presence of salt, causing PEG-AuNPs to migrate to the aqueous surface and assemble into a crystalline lattice. We have used liquid surface X-ray reflectivity (XR) and grazing incidence small-angle X-ray scattering (GISAXS) to examine the assembly and crystallization at the liquid interface.

36 MATERIALS SCIENCE↗

Toward the first gluon parton distribution from the LaMET

Abstract We present progress towards the first unpolarized gluon quasi-parton distribution function (PDF) from lattice quantum chromodynamics using high-statistics measurements for hadrons at two valence pion masses M π ≈ 310 and 690 MeV computed on an a ≈ 0.12 fm ensemble with 2 + 1 + 1-flavors of highly improved staggered quark generated by the MILC collaboration. In this study, we consider two gluon operators for which the hybrid-ratio renormalization matching kernels have been recently derived and a third operator that has been used in prior pseudo-PDF studies of the gluon PDFs. We compare the matrix elements for each operator for both the nucleon and pion, at both pion masses, and using two gauge-smearing techniques. Focusing on the more phenomenologically studied nucleon gluon PDF, we compare the ratio and hybrid-ratio renormalized matrix elements at both pion masses and both smearings to those reconstructed from the nucleon gluon PDF from the CT18 global analysis. We identify the best choice of operator to study the gluon PDF and present the first gluon quasi-PDF under some caveats. Additionally, we explore the recent idea of Coulomb gauge fixing to improve signal at large Wilson-line displacement and find it could be a major help in improving the signal in the gluon matrix elements. This work helps identify the best operator for studying the gluon quasi-PDF, shows higher hadron boost momentum is needed to implement hybrid-ratio renormalization reliably, and suggests the need to study more diverse set of operators with their corresponding perturbative calculations for hybrid-ratio renormalization to further gluon quasi-PDF study.

Good, William (ORCID:0000000184281003)↗

Review—Development of Highly Active and Durable Hybrid Compressive Platinum Lattice Catalysts for Polymer Electrolyte Membrane Fuel Cells: Mathematical Modeling and Experimental Work

This review provides a comprehensive overview on the development of highly active and durable platinum catalysts with ultra-low Pt loadings for polymer electrolyte membrane fuel cells (PEMFCs) through a combined mathematical modeling and experimental work. First, simulation techniques were applied to evaluate the validity of the Tafel approximation for the calculation of the mass activity (MA) and specific activity (SA). A one-dimensional agglomeration model was developed and solved to understand the effects of exchange current density, porosity, agglomerate size, Nafion ® film thickness, and Pt loading on the MA and SA. High porosity (> 60%) and agglomerations at high Pt loadings cause the loss of the Tafel approximation and consequently the decrease in MA and SA. A new structure parameter was introduced to estimate the real porous structure using the fractal theory. The volumetric catalyst density was corrected by the fractal dimension (measured by Hg porosimetry), which gave a good agreement with the experimental values. The loading-dependent Tafel equation was then derived, which contains both the utilization and the non-linear scaling factor. Second, activated carbon composite support (ACCS) with optimized surface area, porosity, pore size, and pore size distribution was developed. The hydrophilic/hydrophobic ratio, structural properties (amorphous/crystalline ratio), and the number of active sites were optimized through metal-catalyzed pyrolysis. Stability of ACCS and Pt/ACCS were evaluated using an accelerated stress test (AST). The results indicated that Pt/ACCS showed no significant loss of MA and power density after 5,000 cycles at 1.0–1.5 V, while the commercial Pt/C catalysts showed drastic losses of MA and power density. Finally, monolayers of compressed Pt (core–shell-type Pt 3 Co 1 ) catalysts were structured by diffusing Co atoms (previously embedded in ACCS) into Pt. Compressive Pt lattice (Pt * ) catalysts were synthesized through an annealing procedure developed at the University of South Carolina (USC). The Pt * /ACCS catalyst showed high initial power density (rated) of 0.174 g Pt kW −1 and high stability (24 mV loss) at 0.8 A cm −2 after 30,000 cycles (0.6–1.0 V). The outstanding performance of Pt * /ACCS is due to the synergistic effect of ACCS and compressive Pt * lattice.

25 ENERGY STORAGE↗

Lattice Green’s Functions for High-Order Finite Difference Stencils

Lattice Green's Functions (LGFs) are fundamental solutions to discretized linear operators, and as such they are a useful tool for solving discretized elliptic PDEs on domains that are unbounded in one or more directions. The majority of existing numerical solvers that make use of LGFs rely on a second-order discretization and operate on domains with free-space boundary conditions in all directions. Under these conditions, fast expansion methods are available that enable precomputation of 2D or 3D LGFs in linear time, avoiding the need for brute-force multi-dimensional quadrature of numerically unstable integrals. Here we focus on higher-order discretizations of the Laplace operator on domains with more general boundary conditions, by (1) providing an algorithm for fast and accurate evaluation of the LGFs associated with high-order dimension-split centered finite differences on unbounded domains, and (2) deriving closed-form expressions for the LGFs associated with both dimension-split and Mehrstellen discretizations on domains with one unbounded dimension. Through numerical experiments we demonstrate that these techniques provide LGF evaluations with near machine-precision accuracy, and that the resulting LGFs allow for numerically consistent solutions to high-order discretizations of the Poisson's equation on fully or partially unbounded 3D domains.

97 MATHEMATICS AND COMPUTING↗

Generalized Ginsparg-Wilson relations

We give a general derivation of Ginsparg-Wilson relations for both Dirac and Majorana fermions in any dimension. These relations encode continuous and discrete chiral, parity and time-reversal anomalies and will apply to the various classes of free-fermion topological insulators and superconductors (in the framework of a relativistic quantum field theory in Euclidean spacetime). We show how to formulate the exact symmetries of the lattice action and the relevant index theorems for the anomalies. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A closed-form trim solution yielding minimum trim drag for airplanes with multiple longitudinal-control effectors

Airplane designs are currently being proposed with a multitude of lifting and control devices. Because of the redundancy in ways to generate moments and forces, there are a variety of strategies for trimming each airplane. A linear optimum trim solution (LOTS) is derived using a Lagrange formulation. LOTS enables the rapid calculation of the longitudinal load distribution resulting in the minimum trim drag in level, steady-state flight for airplanes with a mixture of three or more aerodynamic surfaces and propulsive control effectors. Comparisons of the trim drags obtained using LOTS, a direct constrained optimization method, and several ad hoc methods are presented for vortex-lattice representations of a three-surface airplane and two-surface airplane with thrust vectoring. These comparisons show that LOTS accurately predicts the results obtained from the nonlinear optimization and that the optimum methods result in trim drag reductions of up to 80 percent compared to the ad hoc methods.

Goodrich, Kenneth H.↗

Computational Screening of Cationic Zeolites for n -Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields

We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on periodic first-principles calculations with coupled cluster corrections. These force fields were validated by comparing the simulated adsorption properties with extensive experimental data. As an example of using these force fields, we screened silica and aluminosilicate zeolites for separation of n-butane/methane mixtures in several different separation processes. A key step in this screening was the use of an interpolation method to create accurate zeolite structures that take account of the lattice constant changes for different Si/Al ratios for a given zeolite topology. We focused on zeolite structures that have known synthesis routes, so the materials selected from our calculations can be tested experimentally. Several promising materials that show good separation performance were selected for more detailed simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Robust palladium hydride catalyst for electrocatalytic formate formation with high CO tolerance

Palladium is unique in the electrocatalytic reduction of CO 2 to formate because of its low or even near-equilibrium onset potential. However, the inevitably produced CO molecules poison and deactivate the catalyst surface, resulting in an insufficient operating lifetime (<30 min) for conventional and optimized Pd catalysts. In this work, we present a hydrogen-rich Palladium hydride catalyst (PdH0.5/C) derived from a one-step solvothermal synthesis. This catalyst showed a 93.1 % faradaic efficiency towards formate at – 0.4 V (vs RHE). The working lifetime reached a record of 4 h, which was ~15 times longer than a commercial Pd catalyst and outperformed all previous Pd-based electrocatalysts for CO 2 -HCOO – conversion. The high CO tolerance was attributed to the selectivity improvement induced by lattice hydrogen and the weak CO adsorption strength on diverse active sites (i.e. kink, step, and terrace). Isotopic analysis revealed a direct participation of the lattice hydrogen in the protonation of CO 2 molecules in formate formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Complexes of Platinum Group Metals with a Conformationally Locked Scorpionate in a Metal–Organic Framework: An Unusually Close Apical Interaction of Palladium(II)

Here, we report synthetic strategies for installing platinum group metals (PGMs: Pd, Rh, Ir, and Pt) on a scorpionate-derived linker (TpmC*) within a metal–organic framework (MOF), both by room-temperature postsynthetic metalation and by direct solvothermal synthesis, with a wide range of metal loadings relevant for fundamental studies and catalysis. In-depth studies for the palladium adduct Pd(II)@Zr-TpmC* by density-functional-theory-assisted extended X-ray absorption fine structure spectroscopy reveals that the rigid MOF lattice enforces a close Pd(II)–N apical interaction between the bidentate palladium complex and the third uncoordinated pyrazole arm of the TpmC* ligand (Pd–N apical = 2.501 ± 0.067 Å), an interaction that is wholly avoided in molecular palladium scorpionates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lattice model calculation of elastic and thermodynamic properties at high pressure and temperature

The elastic constants and the entire frequency spectrum were calculated up to high pressure for the alkali halides in the NaCl lattice, based on an assumed functional form of the inter-atomic potential. The quasiharmonic approximation is used to calculate the vibrational contribution to the pressure and the elastic constants at arbitrary temperature. By explicitly accounting for the effect of thermal and zero point motion, the adjustable parameters in the potential are determined to a high degree of accuracy from the elastic constants and their pressure derivatives measured at zero pressure. The calculated Gruneisen parameter, the elastic constants and their pressure derivatives are in good agreement with experimental results up to about 600 K. The model predicts that for some alkali halides the Grunesen parameter may decrease monotonically with pressure, while for others it may increase with pressure, after an initial decrease.

Demarest, H. H., Jr.↗

Investigation of GaAs/Al(x)Ga(1-x)As and In(y)Ga(1-y)As/GaAs superlattices on Si substrates

The optical properties of lattice-matched GaAs/Al(x)Ga(1-x)As and In(y)Ga(1-y)As/GaAs strained-layer superlattices grown on Si substrates have been studied using the photoreflectance technique. These preliminary results show that good quality III-IV epilayers can be grown on Si. The experimental data were compared with calculations based on the envelope-function approximation and fitted to the third-derivative functional form of reflectance modulation theory.

Reddy, U. K.↗