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Ni (111)-supported graphene as a potential catalyst for high-efficient CO oxidation
Zhu, Lin1,2; Zhang, Wei1,2; Zhu, Jiqin1,2; Cheng, Daojian1,3
Source PublicationCARBON

The investigations of hybrid graphene layers on metal surfaces have attracted widespread attention from both experimental and theoretical scientists, but the catalytic properties of well-known Ni (111)-supported graphene are still unclear. In this work, an unreported C2O2-Langmuir-Hinshelwood (C2O2-LH) mechanism is proposed for CO oxidation (COox) on the Ni (111) supported-graphene surface by density functional theory (DFF) calculations. Our results show that two CO molecules can chemisorb on the Ni (111)-supported graphene merging into the chemisorbed ethylene dione complex (C2O2). Then, the coadsorption of C2O2 and O-2 molecules can form the C2O2 annulus on the Ni (111)-supported graphene. Finally, the C2O2 annulus produces two CO2 molecules through the formation of a ring-like intermediate product (R-L Inter). Specially, we find that this new C2O2-LH mechanism with the co-adsorption of C2O2 and O-2 molecules as the first step achieves much lower energy barrier compared with the prevailing belief of the Eley-Rideal (ER) mechanism with the O-2 activation as the first step. These results suggest that the Ni (111)-supported graphene could be a potential and high-efficient catalyst for COox, which also open fundamental insights into the new reaction mechanism for COox on nanocatalysts. (C) 2017 Elsevier Ltd. All rights reserved.

WOS HeadingsScience & Technology ; Physical Sciences ; Technology
Indexed BySCI
WOS KeywordPt(110) Surface ; Ni(111) Surface ; Metal-surfaces ; Carbon ; Monolayer ; Growth ; Performance ; Interfaces ; Reduction ; Crystals
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China(21576008 ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems(MPCS-2014-D-06) ; BUCT Fund for Disciplines Construction and Development(XK1501) ; 91634116 ; 91334203)
WOS IDWOS:000397549300025
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Document Type期刊论文
Affiliation1.Beijing Univ Chem Technol, Beijing Key Lab Energy Environm Catalysis, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
2.Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100864, Peoples R China
Recommended Citation
GB/T 7714
Zhu, Lin,Zhang, Wei,Zhu, Jiqin,et al. Ni (111)-supported graphene as a potential catalyst for high-efficient CO oxidation[J]. CARBON,2017,116:201-209.
APA Zhu, Lin,Zhang, Wei,Zhu, Jiqin,&Cheng, Daojian.(2017).Ni (111)-supported graphene as a potential catalyst for high-efficient CO oxidation.CARBON,116,201-209.
MLA Zhu, Lin,et al."Ni (111)-supported graphene as a potential catalyst for high-efficient CO oxidation".CARBON 116(2017):201-209.
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