The effect of electric field on Ti-decorated graphyne for hydrogen storage
作者： Lihong Zhang , Shengli Zhang , Peng Wang , Chuan Liu , Shiping Huang
DOI: 10.1016/J.COMPTC.2014.02.032
关键词: Molecule 、 Atom 、 Hydrogen molecule 、 Graphyne 、 Adsorption 、 Chemical physics 、 Chemistry 、 Atomic physics 、 Electric field 、 Adsorption energy 、 Hydrogen storage
摘要: Abstract Hydrogen adsorption on Ti-decorated graphyne under different external electric fields is explored by first-principles calculations. Through the analyses of structural and electronic properties pristine graphyne, we find that most favorable site Ti atom hollow a 12-C hexagon. For single H 2 adsorbed energy increases dramatically with field intensity increasing, maximum 0.72 eV when 0.014 a.u. The interaction between molecule Kubas an field. Each can adsorb four hydrogen molecules. analysis shows applied. However, not as strong for adsorption.
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