Methane Activation on Metal-Doped (111) and (100) Ceria Surfaces with Charge-Compensating Oxygen Vacancies

Reducing the temperature for methane activation is an important objective that would benefit many technological applications. In this work, we explore the possibility to achieve this goal using single-atom catalysts (SACs) on ceria surfaces. We focus on Ag SACs, which have recently been suggested to be promising catalysts for both H2 and CH4 oxidation. Using first-principles calculations, we investigate methane activation on CeO2(111) and...