225 citations · 244 across the 6 of their papers we have counts for
6 papers
Unidirectional Oriented Water Wire in Short Nanotube
Le Jin, Depeng Zhang, Yu Zhu +3
The orientation of water molecules is the key factor for the fast transport of water in small nanotubes. It has been accepted that the bidirectional water burst in short nanotubes…
Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang +2
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reacta…
Nearest-Neighbor Broken Bond Model for Describing the Surface Energies of Transition Metals
Xiao-Yan Li, Beien Zhu, Yi Gao
In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified t…
Electronic quantum effect on hydrogen bond geometry in water dimer
Danhui Li, Zhiyuan Zhang, Wanrun Jiang +3
During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structu…
Water-Induced Bimetallic Alloy Surface Segregation: A First Principle Study
Beien Zhu, Yi Gao
Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question o…
Mass transportation of thermally driven nanotube nanomotors with defects
Jige Chen, Yi Gao, Chunlei Wang +3
Thermally driven nanotube nanomotors provide linear mass transportation controlled by a temperature gradient. However, the underlying mechanism is still unclear where the mass tran…