Open AccessThe Density Functional Theory Study on the Adsorption and Dissociation of NO on Pd (111) Surface
Author(s) -
M. Y. Wang,
Qi Wu
Publication year - 2020
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.179
H-Index - 26
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/571/1/012103
Subject(s) - dissociation (chemistry) , adsorption , density functional theory , charge density , chemistry , chemical physics , metal , computational chemistry , materials science , physics , organic chemistry , quantum mechanics
Based on the calculation of density functional theory, the adsorption and dissociation of NO on Pd (111) surface were systematically studied. The results show that the most stable adsorption mode of NO was at fcc site with N-terminal downward, followed by hcp site and top site; Bader charge and charge density difference analysis show that there was obvious charge transfer between NO and Pd(111) surface; the analysis of density of states further indicates that there was obvious chemical interaction between them; the dissociation barrier of NO on Pd(111) surface is 2.45eV, which indicates that NO is easy to poison Pd metal surface. Finally, the two dissociation pathways of NO adsorbed on fcc site indicate that NO is very difficult to dissociate on Pd (111) surface.