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Can NOx reduction by CO react over carbon-based single-atom catalysts at low temperatures? A theoretical study
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  • Jie Shi,
  • Wei Zhang,
  • Yuan Pu,
  • Hui Li,
  • Dan Wang,
  • Jianfeng Chen
Jie Shi
Beijing University of Chemical Technology

Corresponding Author:shijie0513@vip.qq.com

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Wei Zhang
Beijing University of Chemical Technology
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Yuan Pu
Beijing University of Chemical Technology
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Hui Li
Beijing University of Chemical Technology
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Dan Wang
Beijing University of Chemical Technology
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Jianfeng Chen
Beijing University of Chemical Technology
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Abstract

First principles studies combined with the microkinetic analysis were performed to study the reliability and reaction mechanisms of single-atom doped graphene (SADGr) materials in catalyzing NOx reduction with CO. By screening the 3d transition metals (Sc-Zn) and group-IV elements (Si and Ge), it was found that the Ti and Co doped graphene sheets (TiGr and CoGr) respectively own excellent catalytic activities in the NO/NO2-to-N2O and the N2O-to-N2 processes at low temperatures. Therefore, the TiGr/CoGr composite can be a promising catalyst in NOx reduction with CO. It was further revealed the combination of adsorption energy and electronegativity was a good descriptor to predict the activation energies. The obtained results can provide useful information for rational design of carbon-based single-atom catalysts for NOx reduction by CO at low temperatures.
01 Feb 2021Submitted to AIChE Journal
01 Feb 2021Submission Checks Completed
01 Feb 2021Assigned to Editor
06 Feb 2021Reviewer(s) Assigned
28 Jun 2021Editorial Decision: Revise Major
30 Jul 20211st Revision Received
03 Aug 2021Submission Checks Completed
03 Aug 2021Assigned to Editor
09 Aug 2021Reviewer(s) Assigned
28 Aug 2021Editorial Decision: Accept
12 Sep 2021Published in AIChE Journal. 10.1002/aic.17425