3 citations · 5 across the 8 of their papers we have counts for
7 papers · 1 filter
Charge state and hydration of vacancies in silicon and silicon carbide in contact with water: A grand-canonical first-principles stability map
Abhirup Patra
The state of a vacancy in a semiconductor is normally described by the Fermi level alone. In wet-etched, electrochemically processed, or humid silicon and silicon carbide, a vacanc…
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…
Probing Structure and Ionic Transport in Molten Lithium Carbonate
Debsundar Dey, Abhirup Patra, Anand Narayanan Krishnamoorthy +1
LiCO (LC) is a cornerstone material for clean energy technologies, including high-temperature molten carbonate fuel cells, electrochemical carbon capture, and lithium-based…
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$_…
Vacancy-Induced Quantum Properties in 2D Silicon Carbide: Atomistic insights from semi-local and hybrid DFT calculations
Abhirup Patra
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present…