Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n-butane on the (001) Surface of V2O5

被引：0
|
作者：
Nguyen Ngoc Ha [1 ]
Tran Thanh Hue [1 ]
Nguyen Minh Tho [2 ]
机构：
[1] Hanoi Natl Univ Educ, Dept Chem, Hanoi, Vietnam
[2] Univ Louvain, Dept Chem, Celestijnenlaan 200F, B-3001 Louvain, Belgium
来源：
THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY - 2008 | 2009年 / 1102卷
关键词：
oxidative dehydrogenation; density functional theory; active;
D O I：
10.1016/B978-84-8086-428-2.50033-2
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The oxidative dehydrogenation (ODH) of light alkanes is an attractive alternative for the production of more valuable alkenes. Considerable research efforts have been made towards the development of catalysts active at low temperature and selective in the formation of alkenes. Most catalysts described in the literature are based on Vanadium oxide as the main component and many studies concerning the reaction mechanism during the ODH of short alkanes have been performed but debates still today exist. The objective of this work is to study in detail theoretically the kinetics of n-butane ODH on the (001) surface of V2O5. The density functional theory using a plane-waves basis set and pseudopotential has been used for this purpose.
引用
收藏
页码：287 / +
页数：2
相关论文
共 50 条
  • [1] Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface
    Fu, Hui
    Liu, Zhi-Pan
    Li, Zhen-Hua
    Wang, Wen-Ning
    Fan, Kang-Nian
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (34) : 11114 - 11123
  • [2] Density Functional Theory Study of the Oxidative Dehydrogenation of Propane on the (001) Surface of V2O5
    Ngoc Ha Nguyen
    Thanh Hue Tran
    Minh Tho Nguyen
    Minh Cam Le
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (14) : 2653 - 2670
  • [3] Oxidative dehydrogenation of ethane over V2O5 (001):: A periodic density functional theory study
    Dai, Guo-Liang
    Liu, Zhi-Pan
    Wang, Wen-Ning
    Lu, Jing
    Fan, Kang-Nian
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (10): : 3719 - 3725
  • [4] Deep Oxidations in the Oxidative Dehydrogenation Reaction of Propane over V2O5(001): Periodic Density Functional Theory Study
    Dai, Guo-Liang
    Li, Zhen-Hua
    Lu, Jing
    Wang, Wen-Ning
    Fan, Kang-Nian
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (01): : 807 - 817
  • [5] Bulk and surface structures of V2O5/ZrO2 catalysts for n-butane oxidative dehydrogenation
    Gazzoli, Delia
    De Rossi, Sergio
    Ferraris, Giovanni
    Mattei, Giorgio
    Spinicci, Roberto
    Valigi, Mario
    [J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2009, 310 (1-2) : 17 - 23
  • [6] Periodic density functional study on V2O5 bulk and (001) surface
    Yin, XL
    Fahmi, A
    Endou, A
    Miura, R
    Gunji, I
    Yamauchi, R
    Kubo, M
    Chatterjee, A
    Miyamoto, A
    [J]. APPLIED SURFACE SCIENCE, 1998, 130 : 539 - 544
  • [7] Ethylbenzene dehydrogenation to styrene with CO2 over V2O5(001): A periodic density functional theory study
    Fan, Hongxia
    Feng, Jie
    Li, Xiaohong
    Guo, Yunpeng
    Li, Wenying
    Xie, Kechang
    [J]. CHEMICAL ENGINEERING SCIENCE, 2015, 135 : 403 - 411
  • [8] Density functional theory calculations of the oxidative dehydrogenation of propane on the (010) surface of V2O5
    Gilardoni, F
    Bell, AT
    Chakraborty, A
    Boulet, P
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (51): : 12250 - 12255
  • [9] Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V2O5 (001)
    Dai Guoliang
    Li Zhenhua
    Wang Wenning
    Liu Jing
    Fan Kangnian
    [J]. CHINESE JOURNAL OF CATALYSIS, 2013, 34 (05) : 906 - 910
  • [10] Density functional theory study of mercury adsorption on V2O5 (001) surface with implications for oxidation
    Liu, Jing
    He, Mingfeng
    Zheng, Chuguang
    Chang, Ming
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2011, 33 : 2771 - 2777
12345