Abstract:In this paper, the effect of Cu vacancy of Cu3Si(001) surface for the hydrogenation of silicon tetrachloride was systematically studied by density functional theory (DFT). The favorable adsorption sites and stable configurations of reaction species are obtained and three possible reaction paths of SiHCl3 formation were achieved by transition state search. For the perfect Cu3Si(001) surface(P), Path1 is the most favorable, with a reaction barrier of 158.15 kJ mol−1. For both the single Cu‐vacancy(SV) and double… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.