Ab initio study of H2 desorption from magnesium hydride MgH 2 cluster
College of Science
Journal of the Physical Society of Japan
In the present study, we investigate H2 desorption from a magnesium hydride MgH2 cluster by performing total energy calculations based on the density functional theory (DFT). We calculate the potential energy surface (PES) for the H2 desorption from a (MgH 2), cluster. According to the total atomic charges of the Mg and H atoms at the initial (MgH2)5 cluster, the Mg-H bond is ionic-like. Because of this, the activation barrier for the H2 desorption is considerably high (3.30 eV). Moreover, the structural relaxation for the system, allowing for only the two Mg atoms closest to the two desorbing H atoms, does not largely affect the potential energy of the system. The results indicate that the ionic-like Mg-H interaction is related to the thermodynamical stability of MgH2. © 2004 The Physical Society of Japan.
Digitial Object Identifier (DOI)
Tsuda, M., Diño, W., Nakanishi, H., & Kasai, H. (2004). Ab initio study of H2 desorption from magnesium hydride MgH 2 cluster. Journal of the Physical Society of Japan, 73 (10), 2628-2630. https://doi.org/10.1143/JPSJ.73.2628