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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…
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…
Benchmarking Universal Machine Learning Interatomic Potentials for Supported Nanoparticles: Decoupling Energy Accuracy from Structural Exploration
Jiayan Xu, Abhirup Patra, Amar Deep Pathak +3
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves…
Dynamic Metal-Support Interaction Dictates Cu Nanoparticle Sintering on AlO Surfaces
Jiayan Xu, Shreeja Das, Amar Deep Pathak +4
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three AlO$_…