Rotation of hydrogen molecules during the dissociative adsorption on the Mg0001 surface: A first-principles study - Condensed Matter > Materials ScienceReport as inadecuate




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Abstract: Using first-principles calculations, we systematically study the potentialenergy surfaces and dissociation processes of the hydrogen molecule on theMg0001 surface. It is found that during the dissociative adsorption processwith the minimum energy barrier, the hydrogen molecule firstly orientsperpendicular, and then rotates to be parallel to the surface. It is also foundthat the orientation of the hydrogen molecule at the transition state isneither perpendicular nor parallel to the surface. Most importantly, we findthat the rotation causes a reduction of the calculated dissociation energybarrier for the hydrogen molecule. The underlying electronic reasons for therotation of the hydrogen molecule is also discussed in our paper.



Author: Yanfang Li, Yu Yang, Bo Sun, Hong-Zhou Song, Yinghui Wei, Ping Zhang

Source: https://arxiv.org/



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