2 papers
cond-mat.mtrl-sci2026
Temperature-Induced Reorganization of Supported Zn Clusters on Cu(111): From Minimum-Energy Structures to Finite-Temperature Ensembles
Jiayan Xu, Zheng Yu, Abhirup Patra +4
Understanding the nature of catalytic active sites under reaction conditions remains a central challenge in heterogeneous catalysis. In industrial copper/zinc oxide/alumina catalys…
cond-mat.mtrl-sci2026
From Bulk to Surface: Structure and Dynamics of Amorphous Alumina from Deep Potential Molecular Dynamics
Zheng Yu, Jiayan Xu, Abhirup Patra +3
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial beh…