Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics

ChemRxiv

Abstract

This study explores the thermal behavior of cerium oxide (CeO₂) surfaces subjected to microwave electric fields using non-equilibrium molecular dynamics (NEMD) simulations. A key contribution of this work is the optimization of reactive interatomic potentials for ceria, using both evolutionary and gradient-based methods, to enable accurate simulation within the LAMMPS framework. Simulations reveal the role of oxygen vacancies and surface layer thickness in governing microwave-induced heating, offering insights that are valuable for applications in catalysis and energy storage.

Authors 4

1. Sahar Koritisani Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

2. Kazem Zhour Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

3. Gunjana Yadav Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

4. Abhishek Khetan Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University