2 papers
cond-mat.mtrl-sci2018
Computational study on the half-metallicity in transition metal-oxide-incorporated 2D g-C3N4 nanosheets
Qian Gao, Huili Wang, Lifu Zhang +2
In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal-oxide-incorporated 2D g-C3N…
physics.chem-ph2018
Dissociation of Liquid Water on Defective Rutile TiO2 (110) Surfaces Using Ab-Initio Molecular Dynamics Simulations
Huili Wang, Zhenpeng Hu, Hui Li
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rut…