First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces
X Zhang, S Wang - RSC advances, 2019 - pubs.rsc.org
The binding energy, bond length, projected density of states and differential charge density
of graphene–metal interfaces are investigated using a first-principles method in which a …
of graphene–metal interfaces are investigated using a first-principles method in which a …
Methane dehydrogenation on Cu and Ni surfaces with low and moderate oxygen coverage
B Rahmani Didar, PB Balbuena - International Journal of …, 2020 - Wiley Online Library
First‐principles density functional theory calculations are carried out to evaluate energy
barriers and mechanisms for the dehydrogenation reactions of CH4 on clean and oxygen …
barriers and mechanisms for the dehydrogenation reactions of CH4 on clean and oxygen …