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Issue 77, 2017
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Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

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Abstract

We have investigated the potential catalytic activity of a single Ni atom incorporated with pyridinic nitrogen graphene (Ni-3N-G) in CO oxidation with first-principles calculations. It is found that the reaction pathway would start with the Langmuir–Hinshelwood mechanism, and followed the progress of CO oxidation with a remaining atomic O. The barriers for the formation and dissociation of a peroxo-type intermediate OOCO are 0.61 and 0.51 eV, respectively. The barrier that the remaining atomic O oxidizes CO is only 0.26 eV, which makes Ni-3N-G regenerate. The results imply that the low-cost Ni-3N-G is a prospective catalyst without noble metal for CO oxidation at room temperature.

Graphical abstract: Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

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Article information


Submitted
13 Jun 2017
Accepted
03 Oct 2017
First published
17 Oct 2017

This article is Open Access

RSC Adv., 2017,7, 48819-48824
Article type
Paper

Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

M. Wang and Z. Wang, RSC Adv., 2017, 7, 48819
DOI: 10.1039/C7RA06591D

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