Stability Study of Mg and Al Doped and Co Doped ZnO Hydrides by Ab Initio Calculations
Electronic structure of ZnO:H
 i
 , (Zn,Mg)O:H
 i
 , (Zn,Al)O:H
 i
 , and (Zn,(Al,Mg))O:H
 i
 materials with hydrogen in interstitial sites are calculated versus Mg and Al doping content by using the Korringa–Kohn–Rostoker (KKR) method combined with Coherent Potential Approximation (CPA). Formation energy and decomposition temperature are evaluated as well and discussed in terms of the stability and hydrogen storage capacity of (Zn,Mg)O. In addition, detailed information about total and partial density of states (DOS) are highlighted and hybridization between atoms in ZnO:H
 i
 , (Zn,Mg)O:H
 i
 , and (Zn,(Al,Mg))O:H
 i
 is investigated. Here, the reduction of ZnO:H
 i
 and (Zn,Al)O:H
 i
 stability by the alloying of Mg element is asserted by the electronic structure analysis.