Hydrogen adsorption in the presence of coadsorbed CO on Pd(111)

被引：14
|
作者：
Fonseca, S. [1 ,2 ]
Maia, G. [2 ]
Pinto, L. M. C. [2 ]
机构：
[1] UFGD, Fac Ciencias Exatas & Tecnol, BR-79804970 Dourados, MS, Brazil
[2] Univ Fed Mato Grosso do Sul, UFMS, Inst Quim, BR-79074460 Campo Grande, MS, Brazil
来源：
ELECTROCHEMISTRY COMMUNICATIONS | 2018年 / 93卷
关键词：
Carbon monoxide; Hydrogen adsorption; Density functional theory; Electrocatalysis; FISCHER-TROPSCH SYNTHESIS; DENSITY-FUNCTIONAL THEORY; SINGLE-CRYSTAL SURFACES; CATALYSTS; CHEMISORPTION; OXIDATION; PT(111); METALS;
D O I：
10.1016/j.elecom.2018.06.016
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
Carbon monoxide is related to many catalytic processes and it is necessary to understand the effects that arise by the influence of this specie in the electronic structure of the material surface. In this study we performed DFT calculations to investigate the coadsorption of hydrogen and carbon monoxide on the Pd(111) surface. We determined the adsorption energy of hydrogen in the presence of pre-adsorbed CO to be 0.11 eV lower in comparison to a bare palladium surface, suggesting that even in small amounts this molecule can block active sites.
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页码：100 / 103
页数：4
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