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.
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页码：1083 / 1090
页数：8
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