Journal of Energy Chemistry
ISSN 1003-9953
          Home | | | |
　    
Journal of Natural Gas 2010, Vol. 19 Issue (3) :300-306    DOI:
Articles Current Issue | Next Issue | Archive | Adv Search << Previous Articles | Next Articles >>

Density functional theory study of CO catalytic oxidation on Co2B2/TiO2 (110) surface
Qingsong Zeng1, Wenkai Chen1*, Yongfan Zhang1*, Wenxin Dai2, Xin Guo3
1. Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China; 2. College of Chemistry and Engineering, Research Institute of Photocatalysis, Fuzhou University, Fuzhou 350002, Fujian, China; 3. State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 410074, Hubei, China

Abstract

 Titanium dioxide with CoB amorphous alloys nanoparticles deposited on the surface is known to exhibit higher catalytic activity than the CoB amorphous. A study of the structure of such system is necessary to understand this effect. A quantum chemical study of Co2B2 on the TiO2 (110) surface was studied using periodic slab model within the framework of density functional theory (DFT). The results of geometry optimization indicated that the most stable model of adsorption was Co2B2 cluster adsorbed on the hollow site of TiO2. The adsorption energy calculated for Co2B2 on the hollow site was 439.3 kJ/mol. The adsorption of CO and O2 was further studied and the results indicated that CO and O2 are preferred to adsorb on the Co2 site. Co-adsorption of CO and O2 shows that Co2B2/TiO2 is a good catalyst for the oxidation of CO to carbon dioxide in the presence of oxygen.
Keywords： density functional theory Co-B alloy CO TiO2 O2   
Received: 2009-09-29; published: 2010-05-30
Corresponding Authors: Wenkai Chen
Cite this article:   
Qingsong Zeng, Wenkai Chen*, Yongfan Zhang* etc .Density functional theory study of CO catalytic oxidation on Co2B2/TiO2 (110) surface[J] Journal of Natural Gas , 2010,V19(3): 300-306
URL:  
http://www.jenergchem.org/EN/      或     http://www.jenergchem.org/EN/Y2010/V19/I3/300
No references of article
[1] Ge Li, Xiaolei Wang, Xueming Ma.Nb2O5-carbon core-shell nanocomposite as anode material for lithium ion battery[J]. Journal of Energy Chemistry, 2013,22(3): 357-362
[2] Zhenfeng Diao, Bin Li, Bing Yu, Anhua Liu, Liangnian He.Polyethylene glycol radical-initiated aerobic propargylic oxidation in dense carbon dioxide[J]. Journal of Energy Chemistry, 2013,22(3): 363-367
[3] Robert A. Dagle, Jianli Hu, Susanne B. Jones, Wayne Wilcox, John G. Frye, James F. White, Juyuan Jiang, Yong Wang.Carbon dioxide conversion to valuable chemical products over composite catalytic systems[J]. Journal of Energy Chemistry, 2013,22(3): 368-374
[4] Zhong He, Xianqin Wang.Intrinsic properties of active sites for hydrogen production from alcohols without coke formation[J]. Journal of Energy Chemistry, 2013,22(3): 436-445
[5] Tiejun Zhao, Magnus Rφnning, De Chen.Preparation of nanocrystalline Na2ZrO3 for high-temperature CO2 acceptors: chemistry and mechanism[J]. Journal of Energy Chemistry, 2013,22(3): 387-393
[6] Y. S. Mok, E. Jwa, Y. J. Hyun.Regeneration of C4H10 dry reforming catalyst by nonthermal plasma[J]. Journal of Energy Chemistry, 2013,22(3): 394-402
[7] Jusang Park, Han-Bo-Ram Lee, Doyoung Kim, Jaehong Yoon, Clement Lansalot, Julien Gatineau, Henri Chevrel, Hyungjun Kim.Plasma-enhanced atomic layer deposition of Co using Co(MeCp)2 precursor[J]. Journal of Energy Chemistry, 2013,22(3): 403-407
[8] Yuanshuai Zhu, Zhibei Qu, Guilin Zhuang, Wulin Chen, Jianguo Wang.Coronal multi-walled silicon nanotubes[J]. Journal of Energy Chemistry, 2013,22(3): 408-412
[9] Hongyan Gu, Kai Zhang, Yaodong Wang, Ye Huang, Neil Hewitt, Anthony P Roskilly.Waste biomass from production process co-firing with coal in a steam boiler to reduce fossil fuel consumption: A case study[J]. Journal of Energy Chemistry, 2013,22(3): 413-419
[10] Toon Witvrouwen, Jan Dijkmans, Sabine Paulussen, Bert Sels.A design of experiments approach for the development of plasma synthesized Sn-silicate catalysts for the isomerization of glucose to fructose[J]. Journal of Energy Chemistry, 2013,22(3): 451-458
[11] Jinli Zhang, Xiaoxia Weng, You Han, Wei Li, Zhongxue Gan, Junjie Gu.Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification[J]. Journal of Energy Chemistry, 2013,22(3): 459-467
[12] Cuili Guo, Yuanyuan Wu, Xin Wang, Bo Yang.Effect of the support calcination temperature on selective hydrodesulfurization of TiO2 nanotubes supported CoMo catalysts[J]. Journal of Energy Chemistry, 2013,22(3): 517-523
[13] Yingqiang Wu, Linhai Zhuo, Jun Ming, Yancun Yu, Fengyu Zhao.Coating of Al2O3 on layered Li(Mn1/3Ni1/3Co1/3)O2 using CO2 as green precipitant and their improved electrochemical performance for lithium ion batteries[J]. Journal of Energy Chemistry, 2013,22(3): 468-476
[14] Xiaoyuan Huang, Jiaming Gu, Dang-Guo Cheng, Fengqiu Chen, Xiaoli Zhan.Pathways of liquefied petroleum gas pyrolysis in hydrogen plasma: A density functional theory study[J]. Journal of Energy Chemistry, 2013,22(3): 484-492
[15] Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan.Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study[J]. Journal of Energy Chemistry, 2013,22(3): 493-497
Copyright 2010 by Journal of Energy Chemistry