Yang-Gang Wang

Learn More
Surface structures and surface interactions are key factors that influence the reactivity and stability of nanomaterials. Combining experimental and theoretical investigations, we illustrate the roles of surface interactions in the formation and phase stability of an unusual TiO2(B) polymorph that preferentially exposes the plane of the highest surface(More)
This work aims to achieve deep insight into the phenomenon of phase transformation upon rapid cooling in metal systems and reveal the physical meaning of scatter in the time taken to reach crystallization. The total number of pure metals considered in this work accounts for 14. Taking pure copper as an example, the correlation between phase selection of(More)
Catalysis by gold supported on reducible oxides has been extensively studied, yet issues such as the nature of the catalytic site and the role of the reducible support remain fiercely debated topics. Here we present ab initio molecular dynamics simulations of an unprecedented dynamic single-atom catalytic mechanism for the oxidation of carbon monoxide by(More)
  • 1