Hai Xiao

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Articles

Fleeting-Active-Site-Thrust Oxygen Evolution Reaction by Iron Cations from the Electrolyte

Oct 16, 2024 | pubs.acs.org | ZeYu Wang |Zeyu Wang |Hai Xiao
Fleeting-Active-Site-Thrust Oxygen Evolution Reaction by Iron Cations from the Electrolyte

Oct 16, 2024 | dx.doi.org | ZeYu Wang |Zeyu Wang |Hai Xiao
Activating and Stabilizing Lattice Oxygen via Self-Adaptive Zn–NiOOH Sub-Nanowires for Oxygen Evolution Reaction

Oct 9, 2024 | pubs.acs.org | Yuan Huang |ZeYu Wang |Zeyu Wang |Hai Xiao |Qingda Liu
Activating and Stabilizing Lattice Oxygen via Self-Adaptive Zn–NiOOH Sub-Nanowires for Oxygen Evolution Reaction

Oct 9, 2024 | dx.doi.org | Yuan Huang |ZeYu Wang |Zeyu Wang |Hai Xiao |Qingda Liu
Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides - Nature Communications

Jul 15, 2023 | nature.com | ZeYu Wang |Zeyu Wang |Hai Xiao

Grand-canonical density-functional theory calculationsDensity-functional theory (DFT) calculations were carried out with the periodic plane wave framework implemented in the Vienna Ab initio Simulation Package (VASP)59,60,61.
Grand Canonical Ensemble Modeling of Electrochemical Interfaces Made Simple

Feb 28, 2023 | dx.doi.org | Zhaoming Xia |Hai Xiao

Grand canonical ensemble (GCE) modeling of electrochemical interfaces, in which the electrochemical potential is converged to a preset constant, is essential for understanding electrochemistry and electrocatalysis at the electrodes. However, it requires developing efficient and robust algorithms to perform practical and effective GCE modeling with density functional theory (DFT) calculations.

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