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Generation of hydrogen peroxide on a pyridine-like nitrogen-nickel doped graphene surface

Published online by Cambridge University Press:  30 July 2012

E. Rangel ,
L. F. Magana ,
L. E. Sansores  and
G.J. Vázquez
E. Rangel
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, C.P. 04510, México, D. F., México. Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, C.P. 01000, México, D. F. México.
L. F. Magana
Affiliation:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, C.P. 01000, México, D. F. México.
L. E. Sansores
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, C.P. 04510, México, D. F., México.
G.J. Vázquez
Affiliation:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, C.P. 01000, México, D. F. México.
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Abstract

Density functional theory and molecular dynamics were used to study the generation of hydrogen peroxide around a nickel atom anchored on a pyridine-like nitrogen-doped graphene (PNG) layer. First, we found that two hydrogen molecules are adsorbed around the nickel atom, with adsorption energy 0.95 eV/molecule. Then we studied the interaction of oxygen molecules with this system at atmospheric pressure and 300 K. It is found that two hydrogen peroxide molecules are formed. However, at 700 K, one hydrogen peroxide molecule, and one water molecule are desorbed. One oxygen atom stays bound to the nickel atom.

Keywords

absorptiondopantcatalytic

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Type
Articles
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MRS Online Proceedings Library (OPL) , Volume 1451: Symposium DD/EE – Nanocarbon Materials and Devices , 2012 , pp. 69 - 74
Copyright
Copyright © Materials Research Society 2012

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