Premium
From CO 2 to Methanol by Hybrid QM/MM Embedding
Author(s) -
French Samuel A.,
Sokol Alexey A.,
Bromley Stefan T.,
Catlow C. Richard A.,
Rogers Stephen C.,
King Frank,
Sherwood Paul
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20011203)40:23<4437::aid-anie4437>3.0.co;2-l
Subject(s) - methanol , embedding , catalysis , work (physics) , solid state , state (computer science) , chemistry , trapping , materials science , nanotechnology , engineering physics , physics , engineering , organic chemistry , computer science , mechanical engineering , ecology , algorithm , biology , artificial intelligence
The structures and energetics of the key intermediates in the catalytic conversion of CO 2 into methanol (shown in the figure) are investigated. The polarity of the catalytically relevant (000 $\bar 1$ ) surface of ZnO gives rise to vacant oxygen sites, which by trapping electrons can promote the reaction. The solid‐state embedding method developed is particularly well‐suited to studying chemical processes on such localized active sites.