Yang-Gang Wang

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Systematically shape-controlled synthesis of inorganic nanocrystals has attracted increasing attention recently for both fundamental and technological interest. The shape evolution of CdSe nanocrystals with wurtzite structure in a unified method has been previously well studied, while the study on shape evolution of CdSe nanocrystals with zinc blende(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)
To probe metal particle/reducible oxide interactions density functional theory based ab initio molecular dynamics studies were performed on a prototypical metal cluster (Au20) supported on reducible oxides (rutile TiO2(110)) to implicitly account for finite temperature effects and the role of excess surface charge in the metal oxide. It is found that the(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)
Previous studies have shown that crystal planes of heterogeneous catalysts could display enhanced activity, such that higher turnover or chemoselectivity could be achieved. Here we report an example where the reaction stereoselectivity was significantly affected by the catalyst crystal planes. In copper-catalyzed deoxygenation reaction of aromatic epoxides,(More)
Preparing metal single-atom materials is currently attracting tremendous attention and remains a significant challenge. Herein, we report a novel core-shell strategy to synthesize single-atom materials. In this strategy, metal hydroxides or oxides are coated with polymers, followed by high-temperature pyrolysis and acid leaching, metal single atoms are(More)
The size-dependent surface activity of titania was illustrated through the formation of ultrafine nanocrystals with clean surfaces. It was demonstrated that, when the size of the nanocrystals was small enough, their surface activity could be significantly enhanced, as evidenced by the formation of transparent macroassemblies, their increased dispersity in(More)
We have constructed a general thermodynamic model of chemical potentials and applied ab initio electronic structure and molecular dynamics simulations, as well as kinetic Monte Carlo analysis, to probe the dynamical, reactive, and kinetic aspects of metal single-atom catalysts (SACs) on oxide support. We choose Au single atoms (SAs) supported on ceria as a(More)
Understanding adsorbed water and its dissociation to surface hydroxyls on oxide surfaces is key to unraveling many physical and chemical processes, yet the barrier for its deprotonation has never been measured. In this study, we present direct evidence for water dissociation equilibrium on rutile-TiO2(110) by combining supersonic molecular beam, scanning(More)
We present results of ab initio electronic structure and molecular dynamics simulations (AIMD), as well as a microkinetic model of CO oxidation catalyzed by TiO2 supported Au nanocatalysts. A coverage-dependent microkinetic analysis, based on energetics obtained with density functional methods, shows that the dominant kinetic pathway, activated oxygen(More)