Key;
Laboratory;
of;
Mesoscopic;
Chemistry;
of;
Ministry;
of;
Education;
Institute;
of;
Theoretical;
and;
Computational;
Chemistry,;
School;
of;
Chemistry;
and;
Chemical;
Engineering,;
Nanjing;
University;
Department;
of;
Chemistry;
and;
Chemical;
Biology,;
University;
of;
New;
Mexico,Albuquerque,;
New;
Mexico;
87131,;
USA;
dissociative; chemisorption,potential; energy; surface,quantum; dynamics,heterogeneous; catalysis;