Theoretical calculation of hydrogenation of CO<sub>2</sub> to formic acid catalyzed by Ag single atom supported N-modified graphene

化学工业与工程

Chemcial Industry and Engineering

2023, Vol. 40

Issue (2) :25-32 DOI: 10.13353/j.issn.1004.9533.20210373

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Theoretical calculation of hydrogenation of CO₂ to formic acid catalyzed by Ag single atom supported N-modified graphene

LIN Yan¹, YUE Hairong^1,2, LIU Changjun¹, ZHONG Shan¹, MA Kui¹, LIANG Bin^1,2, TANG Siyang¹

1. School of Chemical Engineering, Sichuan University, Chengdu 610065, China;
2. Institute of New Energy and Low-Carbon Technology, Sichuan University, Chengdu 610207, China

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Abstract Formic acid is an ideal chemical medium for hydrogen storage and a promising fuel source. Catalytic hydrogenation of CO₂ to formic acid has shown high atomic economy, and it is one of the effective ways to reduce CO₂ emissions. Through DFT calculations, the Ag single atom supported N-modified graphene catalyzed the hydrogenation of CO₂ to form formic acid was investigated. Three synthetic products were investigated on the four catalysts. The introduction of N increases the catalyst’s ability to adsorb reactants, reduces the reaction activation energy barrier, and improves the catalytic activity of the catalyst, providing a theoretical basis for the new 2D catalyst to catalyze the hydrogenation of CO₂ to formic acid.

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	LIN Yan
	YUE Hairong
	LIU Changjun
	ZHONG Shan
	MA Kui
	LIANG Bin
	TANG Siyang

Keywords： Ag graphene N doping single atom catalyst CO₂ hydrogenation DFT calculation

Received 2021-05-20;

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LIN Yan, YUE Hairong, LIU Changjun, ZHONG Shan, MA Kui, LIANG Bin, TANG Siyang.Theoretical calculation of hydrogenation of CO₂ to formic acid catalyzed by Ag single atom supported N-modified graphene[J] Chemcial Industry and Engineering, 2023,V40(2): 25-32

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