A DFT STUDY OF CO ADSORPTION AND DISSOCIATION OVER MoP (100) PLANE

被引：0
作者：
Zaman, Sharif F. [1 ]
Daous, Mohammad [1 ]
Petrov, Lachezar [2 ]
机构：
[1] King Abdulaziz Univ, Fac Engn, Chem & Mat Engn Dept, Jeddah 21589, Saudi Arabia
[2] King Abdulaziz Univ, Fac Engn, Chem & Mat Engn Dept, SABIC Chair Catalysis, Jeddah 21589, Saudi Arabia
来源：
COMPTES RENDUS DE L ACADEMIE BULGARE DES SCIENCES | 2014年 / 67卷 / 08期
关键词：
CO adsorption; MoP; activation energy; dissociation energy; DENSITY-FUNCTIONAL THEORY; SYNTHESIS GAS CONVERSION; TRANSITION-STATES; CATALYSIS; MOLECULES; EXCHANGE; SURFACES;
D O I：
暂无
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Theoretical investigation of CO dissociation energy barrier has been performed using density functional theory (DFT) over MoP (100) plane. CO dissociation energy possesses a high activation barrier 87.19 kcal/mol compared to CO adsorption energy 48.97 kcal/mol on the MoP (100) surface, thus making the CO dissociation process kinetically unfavourable. Pronounced electronic effect of the ligand phosphorous was observed during the bond formation on the surface.
引用
收藏
页码：1083 / 1090
页数：8
相关论文
共 50 条
  • [21] DFT study of adsorption and dissociation of thiophene molecules on Ni(110)
    Morin, C
    Eichler, A
    Hirschl, R
    Sautet, P
    Hafner, J
    SURFACE SCIENCE, 2003, 540 (2-3) : 474 - 490
  • [22] DFT study on the adsorption and dissociation of hydrogen sulfide on MgO nanotube
    Bagheri, Zargham
    Moradi, Morteza
    STRUCTURAL CHEMISTRY, 2014, 25 (02) : 495 - 501
  • [23] Coverage effects on the adsorption of sulfur on Co(0001): A DFT study
    Ma, S. H.
    Jiao, Z. Y.
    Yang, Z. X.
    SURFACE SCIENCE, 2010, 604 (9-10) : 817 - 823
  • [24] DFT insight into the effect of potassium on the adsorption, activation and dissociation of CO2 over Fe-based catalysts
    Nie, Xiaowa
    Meng, Linlin
    Wang, Haozhi
    Chen, Yonggang
    Guo, Xinwen
    Song, Chunshan
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (21) : 14694 - 14707
  • [25] A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface
    Erikat, I. A.
    Hamad, B. A.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (17)
  • [26] Adsorption and Dissociation of Carbon Trioxide on Ag(100)
    Soo, Tsz-Yan
    Qin, Changyong
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (04) : 946 - 952
  • [27] Insight into the mechanism of CO2 and CO methanation over Cu(100) and Co-modified Cu(100) surfaces: A DFT study
    Qiu, Mei
    Tao, Huilin
    Li, Yi
    Zhang, Yangfan
    APPLIED SURFACE SCIENCE, 2019, 495
  • [28] Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface
    Tian, Xinxin
    Wang, Tao
    Jiao, Haijun
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (03) : 2186 - 2192
  • [29] The adsorption and dissociation of CO on Fe(111)
    Booyens, Sharon
    Bowker, Michael
    Willock, David J.
    SURFACE SCIENCE, 2014, 625 : 69 - 83
  • [30] Theoretically predicted CO adsorption and dissociation on Ru-doped Co (100) surfaces
    Liu, Lili
    Wang, Qiang
    Liu, Yan
    Gao, Liguo
    Hou, Bo
    Jia, Litao
    Li, Debao
    APPLIED SURFACE SCIENCE, 2022, 572
12345