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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
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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.

Peer review status:UNDER REVIEW

01 Feb 2021Submitted to AIChE Journal
01 Feb 2021Assigned to Editor
01 Feb 2021Submission Checks Completed
06 Feb 2021Reviewer(s) Assigned