Ag单原子负载N改性石墨烯催化CO<sub>2</sub>加氢制甲酸的理论计算

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摘要甲酸是理想的化学储氢介质和有前景的燃料源,CO₂催化加氢制甲酸原子经济性高,是CO₂减排的有效途径之一。通过DFT计算研究了Ag单原子负载N改性石墨烯催化CO₂加氢制甲酸,在4种催化剂上分别考察了3条路线合成产物。结果表明:N的引入提高了催化剂对反应物的吸附能力,降低了反应活化能垒,提高了催化剂的催化活性,为新型2D催化剂催化CO₂加氢制甲酸提供了理论基础。

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	林研
	岳海荣
	刘长军
	钟山
	马奎
	梁斌
	唐思扬

关键词： Ag 石墨烯 N掺杂单原子催化剂 CO₂加氢 DFT计算

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.

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

Received 2021-05-20;

Fund:国家自然科学基金(22078208)。

Corresponding Authors: 唐思扬,副教授,E-mail:siyangtang@scu.edu.cn Email: siyangtang@scu.edu.cn

About author: 林研(1994-),男,硕士研究生,从事催化计算的研究。

引用本文:

林研, 岳海荣, 刘长军, 钟山, 马奎, 梁斌, 唐思扬.Ag单原子负载N改性石墨烯催化CO₂加氢制甲酸的理论计算[J]. 化学工业与工程, 2023,40(2): 25-32

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, 2023,40(2): 25-32

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