First principles study of the adsorption of a NO molecule on N-doped anatase nanoparticles

Article ID	Journal	Published Year	Pages	File Type
5361772	Applied Surface Science	2012	7 Pages	PDF

Abstract

âº The adsorption energy at the dangling oxygen site is the highest. âº The adsorption on N-doped particles is stronger than that on the undoped particle. âº There are more active adsorption sites for the N-doped particles. âº The unpaired electron in NO transfers to the empty state of the particle.

Keywords

Anatase first principles calculation Adsorption Nanoparticle N-doped

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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First principles study of the adsorption of a NO molecule on N-doped anatase nanoparticles

Authors

Juan Liu, Qin Liu, Pengfei Fang, Chunxu Pan, Wei Xiao,