140 citations · 148 across the 5 of their papers we have counts for
5 papers
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…
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$_…
Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces
Koen Heijmans, Amar Deep Pathak, Pablo Solano-López +3
The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it c…
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…