Journal
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 9, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-017-3429-2
Keywords
NOX; Carbon surface; DFT; Adsorption
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Funding
- National Natural Science Foundation of China [51476103, 51276118]
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To explore the adsorption mechanism of NO, NH3, N-2 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-2 physisorption, and N-2 is the least likely to adsorb on a carbon surface. Modification of carbon materials to decorate basic or acidic functional groups could enhance the NH3 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.
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