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

页码：1083 / 1090

页数：8

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