The main goal of my research is to use the state-of-the-art computational methods in tandem with experiment to achieve understanding of the structure and the reaction mechanism of the most promising catalysts. The largest breakthrough is needed in the catalysis of the electrochemical water splitting and oxygen reduction, CO2 reduction, and ammonia synthesis where the Active, Stable, and Earth-abundant catalysts are yet to be discovered. My ab initio computational approach provides detailed understanding of these systems and in turn allows for atomistic tuning of the properties of interest. More recently, high-throughput screening based approaches have emerged as efficient tools for discovery of new materials.Particular systems of interest are Surfaces of transition-metal oxides Nanoparticles and nanostrctures of metal-oxides, overlayers on metalic supports molecular bonding on surfaces Methodology Density Functional Theory (DFT) and its corrections: EXX, DFT+U DFT with correlations: Random Phase Approximation and GW Catalysis-Hub.org database, highthroughput screening, data visualization, descriptors Quantum Monte Carlo and quantum chemistry and DFT functional testing 

Research Highlights

• What's behind the Oxo Wall?
• The case for missing copper species... SLAC NEWS '25
• New aqueous battery without electrodes...Stanford Energy, '25
• Feature and Front Cover: Prediction of Feasibility of Polaronic OER on the (110) Surface of Rutile TiO2,
• Optimizing iridium sites (Nat. Cat. opinion, '22)
• Map for production of eco-friendly metals (MIT news)
• A new approach creates an exceptional single-atom catalyst for water splitting SLAC NEWS
• Study shows tweaking one layer of atoms on a catalyst’s surface can make it work better SLAC NEWS
• New route to carbon-neutral fuels from carbon dioxide discovered Stanford News
• Our PNAS article on molecular-like catalysts in water-splitting device

Funded Projects

• Integrated Scientific Agentic AI for Catalysis (ISSAC) ('26-'27) Lead Dimosthenes Sokaras
• SUNCAT FWPs ('20-'22, '23-'25), Lead Tom Jaramillo
• DOE-Hub The Liquid Sunlight Alliance (LiSA) ('21-'25, '26-'30) Lead Harry Atwatter
• DOE-BES Hub for Long-Duration Storage, Aqueous Battery Consortium (ABC), Lead Yi Cui
• DOE-EERE for Fuel-Cell H , Developing High-Entropy Materials as Superior Alternative Electrodes for Long-lasting Solid Oxide Electrolysis Cells, Lead Nick Stange
• DOE-EERE for Low-T H , Towards Scalable Manufacture of Low Iridium Loading Catalyst for Durable PEM Water Electrolyzers, Lead Xiaolin Zheng
• Stanford Precourt Institute for Energy and Stanford Hydrogen Initiative seed grant, with Tyler Mefford,
• SLAC-LDRD, High precision heterogeneous catalysis by QMC method ('23-'25).
• DOE-BES Clean Tech FOA, Understanding interfacial phenomena for solar H2 production and N2 reduction, Lead T. Jaramillo 

Ask me about:

• Pourbaix Diagrams
• Oxygen Evolution Reaction
• Alternative Oxidation Reactions
• CO2RR reaction and HER
• N2RR reaction
• Metal Air, Metal ion, Aqueous Batteries
• Redox chemistry

• PHD program with me in connection with Stanford
• Postdoc positions
• Stanford Energy Fellowship Program
• Office of Science Graduate Student Research (SCGSR) Program

• SLAC Summer Internships