3 papers
cond-mat.mtrl-sci2025
Role of Oxygen during Methane Oxidation on Pd/PdO@CeO Surface: A Combined Density Functional Theory, Microkinetic, and Machine Learning Approach
Shalini Tomar, Hojin Jeong, Joon Hwan Choi +2
This work explores the role of oxygen in industrial methane oxidation. Oxygen, a well-known oxidizing agent, drives CH conversion to CO and HO. We report how oxygen inf…
cond-mat.mtrl-sci2025
Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
Anuroopa Behatha, Shalini Tomar, Hojin Jeong +3
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability…
cond-mat.mtrl-sci2024
Controlling Moisture for Enhanced Ozone Decomposition: A Study of Water Effects on CeO Surfaces and Catalytic Activity
Suchitra Gupta, Joon Hwan Choi, Hojin Jeong +2
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO surfaces using first-principles calculations. The presence o…