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Mechanistic Insights into Selective CO2 Conversion via RWGS on Transition Metal Phosphides: A DFT Study
Guharoy, Utsab1,2; Reina, Tomas Ramirez1; Gu, Sai1; Cai, Qiong1
Corresponding AuthorCai, Qiong(q.cai@surrey.ac.uk)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2019-09-19
ISSN1932-7447
DOI10.1021/acs.jpcc.9b04122
Volume123Issue:37Pages:22918-22931
Funding ProjectDepartment of Chemical and Process Engineering at the University of Surrey ; EPSRC[EP/M027066/1] ; EPSRC[EP/R512904] ; EPSRC[EP/J020184/2] ; EPSRC[EP/P003354/1]
Funding OrganizationDepartment of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC ; Department of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC ; Department of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC ; Department of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordGAS SHIFT REACTION ; CARBON-MONOXIDE ; HYDROGEN EVOLUTION ; ADSORPTION ; CATALYSTS ; MOLYBDENUM ; ACTIVATION ; SURFACE ; CARBIDE ; DISSOCIATION
AbstractSelective conversion of CO2 to CO via the reverse water gas shift TMPs (RWGS) reaction is an attractive CO2 conversion process, which may be integrated with many industrial catalytic processes such as Fischer-Tropsch synthesis to generate added value products. The development of active and cost friendly catalysts is of paramount importance. Among the available catalyst materials, transition metal phosphides (TMPs) such as MoP and Ni2P have remained unexplored in the context of the RWGS reaction. In the present work, we have employed density functional theory (DFT) to first investigate the stability and geometries of selected RWGS intermediates on the MoP (0001) surface, in comparison to the Ni2P (0001) surface. Higher adsorption energies and Bader charges are observed on MoP (0001), indicating better stability of intermediates on the MoP (0001) surface. Furthermore, mechanistic investigation using potential energy surface (PES) profiles showcased that both MoP and Ni2P were active toward RWGS reaction with the direct path (CO2* -> CO* + O*) favorable on MoP (0001), whereas the COOH-mediated path (CO2* + H* -> COOH*) favors Ni2P (0001) for product (CO and H2O) gas generation. Additionally, PES profiles of initial steps to CO activation revealed that direct CO decomposition to C* and O* is favored only on MoP (0001), while H-assisted CO activation is more favorable on Ni2P (0001) but could also occur on MoP (0001). Furthermore, our DFT calculations also ascertained the possibility of methane formation on Ni2P (0001) during the RWGS process, while MoP (0001) remained more selective toward CO generation.
Language英语
Funding OrganizationDepartment of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC ; Department of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC ; Department of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC ; Department of Chemical and Process Engineering at the University of Surrey ; Department of Chemical and Process Engineering at the University of Surrey ; EPSRC ; EPSRC
WOS IDWOS:000487349600023
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/172843
Collection中国科学院大连化学物理研究所
Corresponding AuthorCai, Qiong
Affiliation1.Univ Surrey, Fac Engn & Phys Sci, Dept Chem & Proc Engn, Guildford GU2 7XH, Surrey, England
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, 457 Zhongshan Rd, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Guharoy, Utsab,Reina, Tomas Ramirez,Gu, Sai,et al. Mechanistic Insights into Selective CO2 Conversion via RWGS on Transition Metal Phosphides: A DFT Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(37):22918-22931.
APA Guharoy, Utsab,Reina, Tomas Ramirez,Gu, Sai,&Cai, Qiong.(2019).Mechanistic Insights into Selective CO2 Conversion via RWGS on Transition Metal Phosphides: A DFT Study.JOURNAL OF PHYSICAL CHEMISTRY C,123(37),22918-22931.
MLA Guharoy, Utsab,et al."Mechanistic Insights into Selective CO2 Conversion via RWGS on Transition Metal Phosphides: A DFT Study".JOURNAL OF PHYSICAL CHEMISTRY C 123.37(2019):22918-22931.
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