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Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study
Ali, Sajjad2,5; Iqbal, Rashid1; Khan, Azim2; Rehman, Shafiq Ur3; Haneef, Muhammad4; Yin, Lichang2
Corresponding AuthorAli, Sajjad(sajjad@alum.imr.ac.cn)
2021-07-23
Source PublicationACS APPLIED NANO MATERIALS
ISSN2574-0970
Volume4Issue:7Pages:6893-6902
AbstractAs an essential component of single-atom catalysts, support materials determine the dispersion, utilization, and stability of single metal atoms. Here, we reported the potential of defective and doped graphene as a single-atom catalyst (SAC) support for CO2 conversion to formic acid by hydrogenation. The support effect was screened based on the stability of a single-metal atom. Our calculation revealed that Cu, Pd, and Ru supported on defective graphene with monovacancy (m-VacG) have higher adsorption energy than the cohesive energy of their bulk counterparts; therefore we selected Cu, Pd, and Ru supported on m-VacG as potential SACs to examine the catalytic reaction. The stability and reactivity of SACs/ m-VacG were uncovered by molecular dynamics (MD) simulations, migration barrier calculation, and electronic structure analysis. The reaction of CO2 hydrogenation proceeds through two pathways starting from different initial states, i.e., the coadsorption of H-2 and CO2 on SACs/m-VacG (path A) and H-2 adsorption on SACs/m-VacG (path B). From the reaction pathways analysis, it is found that path B dominates the entire reaction thermodynamically with lower energy barrier compared with path A. Moreover, Pd supported on m-VacG is predicted to be the highest active SAC with the lowest energy barrier along the reaction path.
Keywordsingle-atom catalysts doped and defective carbon CO2 hydrogenation formic acid density functional theory
Funding OrganizationSouthern University of Science and Technology, Shenzhen, China ; National Natural Science Foundation of China (NSFC) ; China Postdoc Council
DOI10.1021/acsanm.1c00959
Indexed BySCI
Language英语
Funding ProjectSouthern University of Science and Technology, Shenzhen, China ; National Natural Science Foundation of China (NSFC)[51972312] ; China Postdoc Council
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000677582900040
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/159726
Collection中国科学院金属研究所
Corresponding AuthorAli, Sajjad
Affiliation1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
3.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Peoples R China
4.Hazara Univ, Dept Phys, Mansehra 21300, Pakistan
5.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
Recommended Citation
GB/T 7714
Ali, Sajjad,Iqbal, Rashid,Khan, Azim,et al. Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study[J]. ACS APPLIED NANO MATERIALS,2021,4(7):6893-6902.
APA Ali, Sajjad,Iqbal, Rashid,Khan, Azim,Rehman, Shafiq Ur,Haneef, Muhammad,&Yin, Lichang.(2021).Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study.ACS APPLIED NANO MATERIALS,4(7),6893-6902.
MLA Ali, Sajjad,et al."Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study".ACS APPLIED NANO MATERIALS 4.7(2021):6893-6902.
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