766 citations · 3.3k across the 64 of their papers we have counts for
64 papers
Computational Search for Two-Dimensional Photocatalysts
Vei Wang, Gang Tang, Ya-Chao Liu +4
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce…
Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical Investigation
Mengying Wang, Mohammad Khazaei, Yoshiyuki Kawazoe +1
MXenes, a family of two-dimensional transition metal carbides and nitrides, have various tunable physical and chemical properties. Their diverse prospective applications in electro…
Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study
Jiaqi Zhou, Mohammad Khazaei, Ahmad Ranjbar +5
The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in el…
Adsorption and Diffusion of H Atoms on beta-PtO2 Surface: The Role of Nuclear Quantum Effects
Yong Yang, Yoshiyuki Kawazoe
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on…
Transformation of hydrogen bond network during the CO2 clathrate hydrate dissociation
Kirill Gets, Vladimir Belosludov, Ravil Zhdanov +5
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The wor…
The nano-structural inhomogeneity of dynamic hydrogen bond network of water
V. R. Belosludov, K. V. Gets, R. K. Zhdanov +6
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the mo…