Xunhua Zhao

Quantum Devices (United States) — United States

Energy · Physical Sciences

25h-index3.6kcitations58works11.82yr avg
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Research Topics

Electrocatalysts for Energy Conversion(18), Catalytic Processes in Materials Science(11), CO2 Reduction Techniques and Catalysts(11), Advanced Photocatalysis Techniques(8), Fuel Cells and Related Materials(7)

Publications58 total

Screening Electrocatalysts at the Level of Kinetic Barriers under Realistic Potential and Solvation
JACS Au·2026Open Access
Highly efficient electron transport layer with weak pinning and low barrier contact for solar cells: monolayer GaN on 2D lead-free perovskite
Journal of Materials Chemistry A·2026Open Access
Hybrid explicit-droplet/implicit solvation model to accelerate constant-potential molecular dynamics simulations
The Journal of Chemical Physics·2025· 1 cited
Interface engineering of single-molecular heterojunction catalysts for CO2 electroreduction in strong acid medium
Nature Communications·2025· 1 citedOpen Access
Tailoring Solvent-Mediated CO<sub>2</sub> Reservoirs at Heterointerfaces for Enhanced Electrochemical CO<sub>2</sub>-to-C<sub>2</sub>H<sub>4</sub> Conversion
Journal of the American Chemical Society·2025· 12 cited
Screening of Electrocatalysts at the Level of Kinetic Barriers under Realistic Potential and Solvation: eNRR as a Case Study
2025Open Access
Tuning Lewis basicity of surface OH species on nickel (hydro)oxides towards efficient hydrogen evolution
Applied Catalysis B: Environmental·2025· 6 cited
Tailoring OH Formation and Desorption on Nickel Catalysts via Surface Oxidation for Enhanced Hydrogen Evolution Stability and Kinetics
ACS Catalysis·2025· 5 cited
Leveraging Interfacial Electric Field for Smart Modulation of Electrode Surface in Nitrate to Ammonia Conversion
Advanced Science·2024· 14 citedOpen Access
Methanol‐Facilitated Surface Reconstruction Catalysts for Near 200% Faradaic Efficiency in a Coupled System
Advanced Functional Materials·2024· 25 citedOpen Access
Redox-tunable isoindigos for electrochemically mediated carbon capture
Nature Communications·2024· 45 citedOpen Access
Accelerating the Reaction Kinetics of CO<sub>2</sub> Reduction to Multi‐Carbon Products by Synergistic Effect between Cation and Aprotic Solvent on Copper Electrodes
Angewandte Chemie International Edition·2024· 42 cited
Accelerating the Reaction Kinetics of CO<sub>2</sub> Reduction to Multi‐Carbon Products by Synergistic Effect between Cation and Aprotic Solvent on Copper Electrodes
Angewandte Chemie·2024· 3 citedOpen Access
Atomically Confined Ru Sites in Octahedral Co<sub>3</sub>O<sub>4</sub> for High‐Efficiency Hydrazine Oxidation
Advanced Functional Materials·2023· 47 citedOpen Access
What Is the Rate-Limiting Step of Oxygen Reduction Reaction on Fe–N–C Catalysts?
Journal of the American Chemical Society·2023· 209 cited
Redox-tunable Lewis bases for electrochemical carbon dioxide capture
Nature Energy·2022· 133 cited
Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions
Journal of the American Chemical Society·2022· 261 cited
Uncovering the Solvation Structure of LiPF<sub>6</sub>‐Based Localized Saturated Electrolytes and Their Effect on LiNiO<sub>2</sub>‐Based Lithium‐Metal Batteries
Advanced Energy Materials·2022· 97 citedOpen Access
Electrochemical oxygen reduction to hydrogen peroxide at practical rates in strong acidic media
Nature Communications·2022· 276 citedOpen Access
Atomistic Understanding of Two-dimensional Electrocatalysts from First Principles
Chemical Reviews·2022· 143 cited
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Frequent Co-authors

Yuanyue Liu(21), Sergey V. Levchenko(8), Xiao Zhang(6), Chengkai Jin(6), Xiaowan Bai(5), Annabella Selloni(4), Hans‐Joachim Freund(4), Jianguo Wang(4), Saerom Yu(3), Zachary Levell(3), Yuichi Fujimori(3), Shin Hum Cho(3), Sandeep Ghosh(3), Zachariah J. Berkson(3), Jordan A. Hachtel(3), Jianjian Shi(3), Lauren C. Reimnitz(3), Clayton J. Dahlman(3), Yujing Ho(3), Anni Yang(3)