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Effects of F and Cl on the stability of MgH<sub>2</sub>

Author:
Jianchuan Wang  Yong Du  Lixian Sun  Xinhai Li  


Journal:
International Journal of Hydrogen Energy


Issue Date:
2014


Abstract(summary):

Abstract Using first-principles calculations, we investigated the structural properties and formation energies of H-related intrinsic defects and F- or Cl-related impurities in MgH 2 . It was found that hydrogen vacancy and interstitial are favorable in charged states, whereas F and Cl impurities tend to substitute for hydrogen atom with the neutral state. We showed that F and Cl cannot lead to decrease of the removal energy for neutral and negatively charged H atom, but both of them can markedly decrease the removal energy for positively charged H atom. This result provides an explanation for the experimentally observed lowering of the onset temperature for hydrogen desorption from TiF 3 - and TiCl 3 - doped MgH 2 . Highlights • The predominated defect in MgH 2 are charged H vacancy. • F and Cl impurities tend to substitute for H atom with the neutral state. • F and Cl can decrease the removal energy for positively charged H atom in MgH 2 .


Page:
877-877


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