Zhaoming Xia

Sep 6, 2023 | pubs.rsc.org | Yong Zou |Zhaoming Xia |You Wang |Yuxuan Liu

Regulation of Frustrated Lewis Pairs on CeO2 facilitates tandem transformation of styrene and CO2 The frustrated Lewis pair (FLP) site of (Ce, Ce)-O on CeO2(110) surface undergoes the reconstruction to form (La, Ce)-O upon La-doping.

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.