Ontology highlight
ABSTRACT:
SUBMITTER: Zhang Z
PROVIDER: S-EPMC4906410 | biostudies-literature | 2016 Jun
REPOSITORIES: biostudies-literature
Zhang Zhaojun Z Liu Tianhui T Fu Bina B Yang Xueming X Zhang Dong H DH
Nature communications 20160610
Despite significant progress made in the past decades, it remains extremely challenging to investigate the dissociative chemisorption dynamics of molecular species on surfaces at a full-dimensional quantum mechanical level, in particular for polyatomic-surface reactions. Here we report, to the best of our knowledge, the first full-dimensional quantum dynamics study for the dissociative chemisorption of H2O on rigid Cu(111) with all the nine molecular degrees of freedom fully coupled, based on an ...[more]