Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations

International Journal of Hydrogen Energy

Volumn 39, Issue 20, 2014, Pages 10606-10612

  Hu, Qianku ^a   Wang, Haiyan ^a   Wu, Qinghua ^a   Ye, Xiaotao ^a   Zhou, Aiguo ^a   Sun, Dandan ^a   Wang, Libo ^a   Liu, Baozhong ^a   He, Julong ^b  

^a HENAN POLYTECHNIC UNIVERSITY   (China)

^b YANSHAN UNIVERSITY   (China)

Author keywords

First principles calculation; Hydrogen storage; Kubas type interaction; Molecular dynamic simulation

Indexed keywords

BINDING ENERGY; CALCULATIONS; HYDROGEN; HYDROGEN STORAGE; MOLECULAR DYNAMICS; PHYSISORPTION;

AB-INITIO MOLECULAR DYNAMICS; AMBIENT CONDITIONS; FIRST-PRINCIPLES CALCULATION; HYDROGEN STORAGE CAPACITIES; HYDROGEN STORAGE MATERIALS; HYDROGEN STORAGE PROPERTIES; KUBAS-TYPE INTERACTION; PSEUDOPOTENTIAL CALCULATION;

TWO DIMENSIONAL;

EID: 84902532973     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2014.05.037     Document Type: Article

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