2 papers
cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2018
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…