The Density Functional Theory Study on the Adsorption and Dissociation of NO on Pd (111) Surface. Issue 1 (November 2020)

• Record Type: Journal Article
• Authors: Wang, M Y; Wu, Q
• Is Part Of: IOP conference series. Volume 571:Issue 1(2020)
• Publication Date: 2020-11
• Subjects: Earth sciences -- Periodicals; Environmental sciences -- Congresses; Environmental sciences -- Periodicals; 550.5
• DOI: 10.1088/1755-1315/571/1/012103
• Languages: English
• ISSNs: 1755-1307

Abstract

Abstract: 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.