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
[1]   A DFT STUDY OF CO ADSORPTION AND DISSOCIATION OVER MoP(001) PLANE [J].
Zaman, Sharif F. ;
Daous, Mohammad ;
Petrov, Lachezar .
COMPTES RENDUS DE L ACADEMIE BULGARE DES SCIENCES, 2013, 66 (11) :1535-1540
[2]   A DFT STUDY OF HYDROGEN DISSOCIATION OVER MoP (001) PLANE [J].
Zaman, Sharif F. ;
Daous, Mohammad ;
Petrov, Lachezar .
COMPTES RENDUS DE L ACADEMIE BULGARE DES SCIENCES, 2014, 67 (06) :777-782
[3]   DISSOCIATIVE ADSORPTION OF HYDROGEN ON MoP (100) PLANE. A DFT STUDY [J].
Zaman, Sharif F. ;
Daous, Mohammad ;
Petrov, Lachezar .
COMPTES RENDUS DE L ACADEMIE BULGARE DES SCIENCES, 2015, 68 (12) :1503-1510
[4]   A DFT study of CO adsorption and dissociation over γ-Mo2N(111) plane [J].
Zaman, S. F. .
BULGARIAN CHEMICAL COMMUNICATIONS, 2015, 47 :125-132
[5]   Adsorption and activation of CO coadsorbed with K on Fe(100) surface: A plane-wave DFT study [J].
Sorescu, Dan C. .
SURFACE SCIENCE, 2011, 605 (3-4) :401-414
[6]   Coverage dependent CO adsorption manners on seven MoP surfaces with DFT based thermodynamics method [J].
Tian, Xinxin ;
Min, Jie ;
Wang, Tao .
APPLIED SURFACE SCIENCE, 2019, 480 :172-176
[7]   High coverage CO adsorption and dissociation on the Co(0001) and Co(100) surfaces from DFT and thermodynamics [J].
Chen, Congbiao ;
Wang, Qiang ;
Zhang, Riguang ;
Hou, Bo ;
Li, Debao ;
Jia, Litao ;
Wang, Baojun .
APPLIED CATALYSIS A-GENERAL, 2016, 523 :209-220
[8]   Insights into the effect of coverage on CO adsorption and dissociation over Rh(100) surface: A theoretical study [J].
Zhao, Xiaojun ;
Zhang, Riguang ;
Ling, Lixia ;
Wang, Baojun .
APPLIED SURFACE SCIENCE, 2014, 320 :681-688
[9]   CO adsorption on PdGa(100), (111) and ((1)over-bar (1)over-bar (1)over-bar) surfaces: A DFT study [J].
Bechthold, P. ;
Ardhengi, J. S. ;
Juan, A. ;
Gonzalez, E. A. ;
Jasen, P. V. .
APPLIED SURFACE SCIENCE, 2014, 315 :467-474
[10]   A DFT study on the adsorption and dissociation of methanol over MoS2 surface [J].
Chen, Yan-Yan ;
Dong, Mei ;
Qin, Zhangfeng ;
Wen, Xiao-Dong ;
Fan, Weibin ;
Wang, Jianguo .
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2011, 338 (1-2) :44-50
12345