Carbon monoxide adsorption on beryllium surfaces

SURFACE SCIENCE

卷:608

Article

Allouche, A.^1,2 

[1] CNRS, F-13397 Marseille, France

[2] Univ Aix Marseille, F-13397 Marseille 20, France

关键词: Beryllium;    DFT calculation;    ITER;    Fischer-Tropsch;   

DOI  :  10.1016/j.susc.2012.10.018

来源: Elsevier

【 摘 要 】

Density functional calculations are here carried out to study the carbon monoxide molecule adsorption on pristine, hydrogenated and hydroxylated beryllium Be (0001) surfaces. The adsorption energies and structures, the activation barriers to molecular adsorption and dissociation are calculated. These reactions are described in terms of potential energy surfaces and electronic density of states. The quantum results are discussed along two directions: the beryllium surface reactivity in the domain of nuclear fusion devices and the possible usage of beryllium as a catalyst of Fischer-Tropsch-type synthesis. (C) 2012 Elsevier B.V. All rights reserved.

【 授权许可】

Free