Wednesday, December 5, 2012

1212.0697 (Samir F. Matar)

Carbon-induced ionocovalence in MgH2 storage material    [PDF]

Samir F. Matar
Based on DFT calculations the overall large ionic character of MgH$_2$ is shown to be reduced by inserting carbon, using a trirutile host superstructure. The large cohesive energy of the ionic hydride is reduced and cut by half the experimental value for low amounts of insertion down to C$_{0.167}$MgH$_2$. From the Bader charge analysis the largely ionic character of hydrogen is decreased mainly in the neighborhood of C as well as for the other hydrogen atoms. This peculiar behavior should enable enhancing the kinetics of H release for potential applications.
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