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

共 50 条

[31] DRIFTS study of CO adsorption on Pt nanoparticles supported by DFT calculations [J].

Lentz, Claudia ;

Jand, Sara Panahian ;

Melke, Julia ;

Roth, Christina ;

Kaghazchi, Payam .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2017, 426 :1-9

[32] Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (111): A DFT study [J].

Zhou, Zhenju ;

Zhou, Yu ;

Huang, Yingjian ;

Zhu, Qiuqing ;

Tang, Yongming .

SURFACE SCIENCE, 2022, 720

[33] Interactive CO2 Adsorption on the BaO (100) Surface: A Density Functional Theory (DFT) Study [J].

Kwon, Soonchul ;

Hwang, JungBae ;

Lee, Hanlim ;

Lee, Wang Ro .

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2010, 31 (08) :2219-2222

[34] Adsorption and dissociation of NO on Ir(100): A first-principles study [J].

He, Chao-zheng ;

Wang, Hui ;

Zhu, Peng ;

Liu, Jing-yao .

JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (20)

[35] First-principles Study on NO Adsorption and Dissociation on O-Predosed Ir (100) [J].

He Chao-Zheng ;

Wang Hui ;

Huai Li-Yuan ;

Liu Jing-Yao .

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2013, 34 (04) :946-951

[36] Adsorption and dissociation of H2S on the anatase TiO2(100) surface: DFT plus U study [J].

Nehaoua, N. ;

Belkada, R. ;

Tala-Ighil, R. Zair ;

Thomas, L. ;

Chemam, R. ;

Mekki, D. E. .

MATERIALS RESEARCH EXPRESS, 2018, 6 (02)

[37] Water dissociation and CO oxidation over Au/anatase catalyst. A DFT-D2 study [J].

Saqlain, Muhammad Adnan ;

Hussain, Akhtar ;

Siddiq, Muhammad ;

Leitao, Alexandre A. .

APPLIED SURFACE SCIENCE, 2018, 435 :1168-1173

[38] A DFT study on the role of oxygen vacancy on m-ZrO2 (111) in adsorption and dissociation of CO2 [J].

Ozkan, Dalga Merve ;

Uzun, Ali ;

Caglayan, Burcu Selen ;

Aksoylu, Ahmet Erhan .

SURFACE SCIENCE, 2023, 736

[39] Decoupled NOx adsorption and reduction by CO over catalyst Fe/ZSM-5: A DFT study [J].

Sun, Peiliang ;

Fan, Kai ;

Cheng, Xingxing ;

Qian, Zhao ;

Wang, Zhiqiang ;

Wang, Luyuan ;

Jen, Tien-Chien .

CHEMICAL PHYSICS LETTERS, 2021, 766

[40] Methane adsorption and dissociation and oxygen adsorption and reaction with CO on Pd nanoparticles on MgO(100) and on Pd(111) [J].

Tait, SL ;

Dohnálek, Z ;

Campbell, CT ;

Kay, BD .

SURFACE SCIENCE, 2005, 591 (1-3) :90-107

← 1 2 3 4 5 →