CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation

Dai Guoliang; Liu Jiahui; Qian Hui

doi:10.1007/s42823-019-00038-8

CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation

Carbon Letters
Abbr : Carbon Lett.
2019, 29(4), pp.337-344
DOI : 10.1007/s42823-019-00038-8
Publisher : Korean Carbon Society
Research Area : Natural Science > Natural Science General > Other Natural Sciences General
Received : October 30, 2018
Accepted : January 31, 2019
Published : August 1, 2019

Dai Guoliang ¹, Liu Jiahui ¹, Qian Hui ¹

¹Suzhou University of Science and Technology

Accredited

ABSTRACT

Based on the M06-2X density functional, the catalytic oxidation of CO by O2 over Mo-embedded graphene was investigated in detail. The model with molybdenum atom embedded in double vacancy (DV) in a graphene sheet was considered. It is found that the complete CO oxidation reactions over Mo-DV-graphene include a two-step process, in which the first step prefers to Langmuir–Hinshelwood mechanism and followed the progress of CO oxidation with a remaining atomic Otop. Compared with the structure of Mo atom decorated at the single carbon vacancy on graphene (Mo-SV-graphene), the catalytic activity of Mo-DV-graphene is weaker. The present results imply that the catalytic activity of Mo-embedded graphene for CO oxidation can be improved by increasing the ratio of single vacancy (SV).

KEYWORDS

Catalyst Oxidation Bonding Doping

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-28)

Total Citation Counts(KCI+WOS) (9) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (9) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

* References for papers published after 2023 are currently being built.

[journal] Lu YH / 2009 / Metal-embedded graphene : a possible catalyst with high activity / J Phys Chem C 113 : 20156~

[journal] Esrafili MD / 2016 / Pd-embedded graphene : an efficient and highly active catalyst for oxidation of CO / Superlattice Microstruct 92 : 60~

[journal] Tang Y / 2012 / A Theoretical simulation on the catalytic oxidation of CO on Pt/graphene / Phys Chem Chem Phys 14 : 16566~

[journal] Xu GL / 2017 / CO oxidation on single Pd atom embedded defect-graphene via a new termolecular Eley-Rideal mechanism / Carbon 118 : 35~

[journal] Li YF / 2012 / Fe-anchored graphene oxide : a low-cost and easily accessible catalyst for low-temperature CO oxidation / J Phys Chem C 116 : 2507~

[journal] Li Y / 2010 / CO catalytic oxidation on iron-embedded graphene : computational quest for low-cost nanocatalysts / J Phys Chem C 114 : 6250~

[journal] Wannakao S / 2012 / Reaction mechanisms for CO catalytic oxidation by N2O on Fe-embedded graphene / J Phys Chem C 116 : 16992~

[journal] Song EH / 2011 / CO catalytic oxidation on copper-embedded graphene / J Phys Chem C 115 : 3678~

[journal] Esrafili E / 2015 / Sn-embedded graphene: an active catalyst for CO oxidation to CO2? / Phys E 74 : 382~

[journal] Chang XT / 2017 / Graphene-tungsten oxide nanocomposites with highly enhanced gassensing performance / J Alloy Compd 705 : 659~

[journal] Wang MG / 2017 / Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation : first-principles investigation / RSC Adv 7 : 48819~

[journal] Jiang QG / 2014 / Density functional theory calculations on the CO catalytic oxidation on Alembedded graphene / RSC Adv 4 : 20290~

[journal] Zhao JX / 2012 / Si-embedded graphene : an efficient and metal-free catalyst for CO oxidation-by N2O or O2 / Theor Chem Acc 131 : 1242~

[journal] Tang YN / 2014 / Theoretical study on the si-doped graphene as an efficient metal-free catalyst for CO oxidation / Appl Surf Sci 308 : 402~

[journal] Esrafili MD / 2016 / A DFT study on SO3capture and activation over Si-or Al-doped graphene / Chem Phys Lett 658 : 146~

[journal] Esrafili MD / 2016 / A comparative DFT study on the CO oxidation reaction over Al-and Geembedded graphene as efficient metal-free catalysts / Appl Surf Sci 378 : 418~

[journal] Han DM / 2011 / DFT study of the reactions of Mo and Mo+with CO2in gas phase / J Chem Sci 123 : 299~

[journal] Dai GL / 2009 / Theoretical study of the reaction of Mo+with SCX(X = S, O)in gas phase. J Mol Struct(Thoechem)901 : 128 / J Mol Struct (Thoechem) 901 : 128~

[journal] Kim SK / 2015 / Mo2C/graphene nanocomposite as a hydrodeoxygenation catalyst for the production of diesel range hydrocarbons / ACS Catal 5 : 3292~

[journal] Marka SK / 2016 / Co2Mo3O8/reduced graphene oxide composite : synthesis, characterization, and its role as a prospective anode material in lithium ion batteries / RSC Adv 6 : 55167~

[journal] Zhang XY / 2017 / Half-metallic properties of 3d transition metal atom-intercalated graphene@MS2(M = W, Mo)hybrid structures / Nanoscale 9 : 11231~

[journal] Thakur JT / 2016 / Quest for magnetism in graphene via Cr-and Mo-doping : a DFT approach / Phys E 78 : 35~

[journal] Tang YN / 2015 / Reaction mechanisms for CO catalytic oxidation on monodisperse Mo atom-embedded graphene / Appl Phys A 119 : 475~

[journal] Robertson AW / 2012 / Spatial control of defect creation in graphene at the nanoscale / Nat Commun 3 : 1144~

[journal] Becke AD / 1993 / A new mixing of hartree-fock and local density-functional theories / J Chem Phys 98 : 1372~

[journal] Dolg M / 1989 / Energy-adjusted pseudopotentials for the rare earth elements / Theoret Chem Acc 75 : 173~

[other] Frisch MJ / 2010 / Gaussian 09, revision C.01 / Gaussian Inc, Wallingford

[journal] Reed AE / 1988 / Intermolecular interactions from a natural bond orbital, donor–acceptor viewpoint / Chem Rev 88 : 899~

KJCKorea
Journal Central

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation

ABSTRACT

KEYWORDS

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-28)

Total Citation Counts(KCI+WOS) (9) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (9) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

* References for papers published after 2023 are currently being built.

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation

ABSTRACT

KEYWORDS

Statistics

Tools

Issue List

Citation status

KCI Citation Counts (1)

WoS Citation Counts (8) This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-28)

Total Citation Counts(KCI+WOS) (9) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (9) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

REFERENCES (28) * References for papers published after 2023 are currently being built.

Search PDF

Citation

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-28)

* References for papers published after 2023 are currently being built.