中国有色金属学会会刊（英文版）
中國有色金屬學會會刊（英文版）
중국유색금속학회회간（영문판）
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
2009年
2期
383-388
,共6页
magnesium alloy%hydrogenation mechanism%catalyst effect%density functional theory
A small amount of Fe3O4 catalyst is known to substantially improve the adsorption and desorption thermodynamics and kinetics of Mg-based materials. Using density functional theory in combination with nudged elastic band method, the dissociative chemisorptions of hydrogen on both pure and Fe-doped Mg(0001) surfaces were studied. The adsorption energy calculations show that a weakly physisorbed state above pure and Fe-doped Mg surface atoms can serve as a precursor state to dissociative chemisorption. Then, the dissociation pathway of H2 and the relative barrier were investigated. The calculated dissociation barrier (1.08 eV) of hydrogen molecule on a pure Mg(0001) surface is in good agreement with comparable experimental and theoretical studies. For the Fe-doped Mg(0001) surface, the activated barrier decreases to 0.101 eV due to the strong interaction between the s orbital of H and the d orbital of Fe.
