Comparative Study of Methanol Activation by Different Small Mixed Silicon Clusters Si₂M with M = H, Li, Na, Cu, and Ag.

ABSTRACT: High-accuracy quantum chemical calculations were carried out to study the mechanisms and catalytic abilities of various mixed silicon species Si₂M with M = H, Li, Na, Cu, and Ag toward the first step of methanol activation reaction. Standard heats of formation of these small triatomic Si clusters were determined. Potential-energy profiles were constructed using the coupled-cluster theory with extrapolation to complete basis set CCSD(T)/CBS, and CCSD(T)/aug-cc-pVTZ-PP for Si₂Cu and Si₂Ag. The most stable complexes generated by the interaction of methanol with the mixed clusters Si₂M possess low-spin states and mainly stem from an M-O connection in preference to Si-O interaction, except for the Si₂H case. In two competitive pathways incl

SUBMITTER: Dieu Hang T 

PROVIDER: S-EPMC6641899 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature