Hydrogen storage in La intercalated graphene/MoS2 layers
Hydrogen storage in La intercalated graphene/MoS2 layers was investigated via density functional theo-ry(DFT)calculations.The interlayer distance of the graphene/MoS2 heterostructure expands due to the insertion of La.We systematically investigate the hydrogen adsorption behaviors on La intercalated graphene/MoS2 system.The results show that a maximum of six hydrogen molecules can bind to single La atom.The calculated average adsorption energy of each H2 molecule is approximately 0.198 eV with GGA/PBE functional.Appropriate hydro-gen adsorption energy can achieve the reversible storage of hydrogen under ambient conditions.What's more,La atoms can be dispersedly embedded to the graphene/MoS2 heterstructure.This means that more and more adsorp-tion sites will be provided to hydrogen storage.This study shows that La intercalated graphene/MoS2 layers can be used as a promising hydrogen material by theoretical predictions.
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