Methane conversion by transition metal-doped vanadium oxide clusters

被引：4

作者：

Shen, Yuebo ^{[1
]}

Du, Qiuying ^{[1
]}

Zhao, Yanyan ^{[1
]}

Zhou, Si ^{[1
]}

Zhao, Jijun ^{[1
]}

机构：

[1] Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Elect Beams, Minist Educ, Dalian 116024, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 779卷

基金：

中国国家自然科学基金;

关键词：

Methane oxidation; Metal oxide clusters; Doping; Magnetic states; P band centre; C-H; ROOM-TEMPERATURE; ACETIC-ACID; DENSITY FUNCTIONALS; RADICAL CATIONS; BOND ACTIVATION; OXIDATION; STEP; CHEMISTRY; STATES;

D O I：

10.1016/j.cplett.2021.138829

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Efficient catalysis of CH4 conversion to liquid oxygenates has long been pursued but remains challenging. A deep understanding of the reaction mechanism and fundamental rule for tailoring the activity of catalysts is highly imperative. By ab initio calculations, we show that magnetic [V2O5](n) (n = 2, 3, 4) clusters doped with Ti/Zr/Hf possess unique activity for CH4 oxidation to CH3COOH and CH3OH. The active O atoms bonded with dopants have spin multiplets that govern electron transfer and C-H cleavage. The adsorption energy of CH4 is linearly correlated with the p band centre difference between the majority and minority spin channels of the active O atoms.

引用

页数：8

共 50 条

[1] Investigation of Transition Metal-doped Zinc Oxide for Spintronics
Saravade, Vishal
Zhou, Chuanle
Lu, Na
Klein, Benjamin
Ferguson, Ian
[J]. OXIDE-BASED MATERIALS AND DEVICES XIII, 2022, 12002
[2] Oxygen Storage in Transition Metal-Doped Bixbyite Vanadium Sesquioxide Nanocrystals
Reimnitz, Lauren C.
Lwin, Thiri
Lopez, Mario
Milliron, Delia J.
[J]. ACS APPLIED NANO MATERIALS, 2020, 3 (10): : 9645 - 9651
[3] Decomposition of nitrous oxide on transition metal-doped carbon nanotubes
Pannopard, Panvika
Khongpracha, Pipat
Warakulwit, Chompunuch
Limtrakul, Jumras
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
[4] Optical properties of pure and transition metal-doped indium oxide
Aliabad, H. A. Rahnamaye
Hosseini, S. M.
Kompany, A.
Youssefi, A.
Kakhki, E. Attaran
[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2009, 246 (05): : 1072 - 1081
[5] Theoretical Study of Direct Carbon Dioxide Conversion to Formic Acid on Transition Metal-doped Subnanometer Palladium Clusters
Saputro, Adhitya Gandaryus
Maulana, Arifin Luthfi
Aprilyanti, Fine Dwinita
Dipojono, Hermawan Kresno
[J]. JOURNAL OF ENGINEERING AND TECHNOLOGICAL SCIENCES, 2021, 53 (04):
[6] ALKALI METAL-DOPED TRANSITION-METAL OXIDES ACTIVE FOR OXIDATIVE COUPLING OF METHANE
HATANO, M
OTSUKA, K
[J]. INORGANICA CHIMICA ACTA, 1988, 146 (02) : 243 - 247
[7] Computational study of methane to methanol conversion on metal oxide clusters
Braun, Stephanie M.
Arnold, Adam
Glendening, Eric D.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 845 - 845
[8] CHED 1004-Methane to methanol conversion on vanadium and niobium oxide clusters
Braun, Stephanie M.
Arnold, Adam D.
Glendening, Eric D.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
[9] Electron counting rules for transition metal-doped Si12 clusters
Nguyen Duy Phi
Nguyen Tien Trung
Janssens, Ewald
Vu Thi Ngan
[J]. CHEMICAL PHYSICS LETTERS, 2016, 643 : 103 - 108
[10] Synthesis of transition metal-doped tungsten oxide nanostructures and their optical properties
Chang, Xueting
Sun, Shibin
Xu, Xiao
Li, Zhenjiang
[J]. MATERIALS LETTERS, 2011, 65 (11) : 1710 - 1712

← 1 2 3 4 5 →