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Revealing Wavelength- and Size-Dependent CO2 Reduction Selectivity via Operando Scanning Photo-Electrochemical Microscopy
Fatemeh Kiani, Milad Sabzehparvar, Priscila Vensaus +6
Controlling product selectivity in plasmonic catalysis, particularly in CO2 reduction (CO2R), remains a central unsolved challenge with direct implications for light-driven fuel an…
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Nima Karimitari, Jacob Clary, Derek Vigil-Fowler +3
Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the tra…
Development of machine-learned interatomic potentials to predict structure, transport, and reactivity in platinum-based fuel cells
Kamron Fazel, Sam Brown, Jacob Clary +5
Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent sys…
Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN Photocathodes
Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar +2
Exploring nonequilibrium hot carriers from plasmonic metal nanostructures is a dynamic field in optoelectronics, driving photochemical reactions such as solar fuel generation. The…
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
Michelle M. Kelley, Joshua Quinton, Kamron Fazel +3
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functiona…
Interfacial Hot Carrier Collection Controls Plasmonic Chemistry
Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar +3
Harnessing non-equilibrium hot carriers from plasmonic metal nanostructures constitutes a vibrant research field. It promises to enable control of activity and selectivity of photo…
Interfacial water asymmetry at ideal electrochemical interfaces
Abhishek Shandilya, Kathleen Schwarz, Ravishankar Sundararaman
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently…
Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient co…
Electrochemical Capacitance of CO-terminated Pt(111) is Dominated by CO-Solvent Gap
Ravishankar Sundararaman, Marta C. Figueiredo, Marc T. M. Koper +1
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical…
First Principles Free-Energy Theory of Solvation with Atomic Scale Liquid Structure
Kendra Letchworth-Weaver, Ravishankar Sundararaman, T. A. Arias
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has en…
Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry
Ravishankar Sundararaman, William A. Goddard, Tomas A. Arias
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a…
First-principles electrostatic potentials for reliable alignment at interfaces and defects
Ravishankar Sundararaman, Yuan Ping
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies…
Evaluating continuum solvation models for the electrode-electrolyte interface: challenges and strategies for improvement
Ravishankar Sundararaman, Kathleen Schwarz
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computationa…
Partial oxidation of Step-Bound Water Leads to Anomalous pH Effects on Metal Electrode Step-Edges
Kathleen Schwarz, Bingjun Xu, Yushan Yan +1
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the depend…
The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
Ravishankar Sundararaman, William A. Goddard
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usua…
Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
Ravishankar Sundararaman, Kathleen A. Schwarz, Kendra Letchworth-Weaver +1
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to…
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
Ravishankar Sundararaman, Deniz Gunceler, T. A. Arias
Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and…
Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
Megan E. Holtz, Yingchao Yu, Deniz Gunceler +6
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature…