A DFT STUDY OF CO ADSORPTION AND DISSOCIATION OVER MoP(001) 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 | 2013年 / 66卷 / 11期

关键词：

CO dissociation; activation energy; density of state (DOS); MoP; DFT; SYNTHESIS GAS CONVERSION; DENSITY-FUNCTIONAL THEORY; MOLYBDENUM CARBIDE; CATALYSTS; CARBON;

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：

Density functional theory was employed to investigate the CO dissociation energy over MoP (001) surface. CO dissociation over MoP (001) plane was found unfavourable in comparison to the molecular adsorption of CO. The dissociation activation energy is 385.3 kJ/mol which is much higher than the adsorption energy of CO molecule, -212.30 kJ/mol. The CO adsorption process did not alter the d orbital DOS structure. A significant electronic contribution from the phosphorus ligand underneath the surface layer was observed.

引用

页码：1535 / 1540

页数：6

共 10 条

[1] The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis [J].

Bligaard, T ;

Norskov, JK ;

Dahl, S ;

Matthiesen, J ;

Christensen, CH ;

Sehested, J .

JOURNAL OF CATALYSIS, 2004, 224 (01) :206-217

[2] Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies [J].

Feng, ZC ;

Liang, CH ;

Wu, WC ;

Wu, ZL ;

van Santen, RA ;

Li, C .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (49) :13698-13702

[3] Catalytic behaviour of cobalt or ruthenium supported molybdenum carbide catalysts for FT reaction [J].

Griboval-Constant, A ;

Giraudon, JM ;

Leclercq, G ;

Leclercq, L .

APPLIED CATALYSIS A-GENERAL, 2004, 260 (01) :35-45

[4] CO and hydrogen adsorption on Pd(210) [J].

Lischka, M ;

Mosch, C ;

Gross, A .

SURFACE SCIENCE, 2004, 570 (03) :227-236

[5] Catalytic properties of molybdenum carbide, nitride and phosphide: a theoretical study [J].

Liu, P ;

Rodriguez, JA .

CATALYSIS LETTERS, 2003, 91 (3-4) :247-252

[6] Mo-Fe catalysts supported on activated carbon for synthesis of liquid fuels by the Fischer-Tropsch process: effect of Mo addition on reducibility, activity, and hydrocarbon selectivity [J].

Ma, Wenping ;

Kugler, Edwin L. ;

Wright, James ;

Dadyburjor, Dady B. .

ENERGY & FUELS, 2006, 20 (06) :2299-2307

[7] HOW CARBON-MONOXIDE BONDS TO METAL-SURFACES [J].

SUNG, SS ;

HOFFMANN, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (03) :578-584

[8] A Review of Molybdenum Catalysts for Synthesis Gas Conversion to Alcohols: Catalysts, Mechanisms and Kinetics [J].

Zaman, Sharif ;

Smith, Kevin J. .

CATALYSIS REVIEWS-SCIENCE AND ENGINEERING, 2012, 54 (01) :41-132

[9] A study of K-promoted MoP-SiO2 catalysts for synthesis gas conversion [J].

Zaman, Sharif F. ;

Smith, Kevin J. .

APPLIED CATALYSIS A-GENERAL, 2010, 378 (01) :59-68

[10] A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory [J].

Zaman, Sharif F. ;

Smith, Kevin J. .

MOLECULAR SIMULATION, 2008, 34 (10-15) :1073-1084

← 1 →