Issue 26, 2015

Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study

Abstract

The decomposition mechanisms of methylamine on a Pt(100) surface have been systematically investigated using density functional theory calculations. The most stable configurations and the corresponding adsorption energies for all the possible species involved were obtained, and the decomposition network was mapped out based on the energy barriers of the possible elementary reactions involved in methylamine decomposition. Desorption is preferred for adsorbing methylamine and hydrogen, whereas for the other species decomposition is more favorable. The most likely pathway for methylamine decomposition on Pt(100) is H3CNH2 → H2CNH2 + H → H2CNH + 2H → HCNH + 3H → HCN + 4H → HCN + 5H → CN + 5/2H2(g), which is different from the reaction mechanism on Pt(111), which is H3CNH2 → H3CNH → H3CN → H2CN → HCN.

Graphical abstract: Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study

Article information

Article type
Paper
Submitted
13 Dec 2014
Accepted
04 Feb 2015
First published
04 Feb 2015

RSC Adv., 2015,5, 20208-20217

Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study

J. Liu, C. Lv, C. Jin, Y. Guo and G. Wang, RSC Adv., 2015, 5, 20208 DOI: 10.1039/C4RA16308G

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