Indexed by:
Abstract:
The adsorption of NO on the Mic-ZrO2(110) (M = Ru, Rh) surface has been studied with periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results of geometry optimization indicated that the hollow site is energetically stable for Ru and Rh atoms' adsorption on the c-ZrO2(110) surface with adsorption energies of 207.4 and 106.3 kJ/mol, respectively. When NO is adsorbed on the M/ZrO2(110) surface, the N-down adsorption is the most stable. We also studied the adsorption of double NO on the M/c-ZrO2(110) surface. Complete linear synchronous transit and quadratic synchronous transit approaches were used to search the transition state for dissociation reaction. NO has two possible, dissociation passways: (1) 2NO -> N-2 (g) + 2O (ads), (2) 2NO -> N2O (g) + O (ads), and the former is easier than the latter based on the calculation results.
Keyword:
Reprint 's Address:
Email:
Source :
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2010
Issue: 7
Volume: 29
Page: 1021-1028
0 . 6 2 4
JCR@2010
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 3
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
Affiliated Colleges: