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- Title
The adsorption of NO, NH, N on carbon surface: a density functional theory study.
- Authors
Wang, Jiayong; Yang, Mo; Deng, Debing; Qiu, Shuxia
- Abstract
To explore the adsorption mechanism of NO, NH, N on a carbon surface, and the effect of basic and acidic functional groups, density functional theory was employed to investigate the interactions between these molecules and carbon surfaces. Molecular electrostatic potential, Mulliken population analyses, reduced density gradient, and Mayer bond order analyses were used to clarify the adsorption mechanism. The results indicate that van der Waals interactions are responsible for N physisorption, and N is the least likely to adsorb on a carbon surface. Modification of carbon materials to decorate basic or acidic functional groups could enhance the NH physisorption because of hydrogen bonding or electrostatic interactions, however, NO physisorption on a carbon surface is poor. Zig-zag sites are more reactive than armchair sites when these gas molecules absorb on the edge sites of carbon surface.
- Subjects
DENSITY functional theory; NITROGEN oxide absorption &; adsorption; ELECTRIC potential; CHEMICAL bonds; CARBON; HYDROGEN bonding
- Publication
Journal of Molecular Modeling, 2017, Vol 23, Issue 9, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-017-3429-2