Stereodynamics of Diatom Formation through Eley–Rideal Abstraction
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b06529
Abstract: Using adiabatic and nonadiabatic quasiclassical molecular dynamics simulations within the single adsorbate limit, we study the dependence on the incidence angle of the Eley–Rideal (ER) recombination of H2 and N2 on the (100) and (110)… read more here.
Keywords: recombination; abstraction; eley rideal; stereodynamics diatom ... See more keywords
Role of sulfur vacancies in MoS2 monolayers in stabilizing Co atoms for efficient CO oxidation
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra06261e
Abstract: By performing first-principles calculations, a MoS2 monolayer with a Co atom doped at the sulfur defect (Co-SMoS2) was investigated as a single-atom catalyst (SAC) for CO oxidation. The Co atom is strongly constrained at the… read more here.
Keywords: energy barrier; oxidation; role sulfur; role ... See more keywords
CO oxidation over BC3 nanosheet: a theoretical study
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1503748
Abstract: ABSTRACT Metal-free catalysts have attracted more attention due to their highly active in catalytic oxidation reactions. The electronic structure and catalytic property of BC3 sheet are investigated by using first-principles calculations. It is found that… read more here.
Keywords: oxidation; bc3 nanosheet; eley rideal; bc3 sheet ... See more keywords