Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage
作者： Marvin L. Cohen , Marvin L. Cohen , Steven G. Louie , Steven G. Louie , Hoonkyung Lee
DOI: 10.1021/NL902822S
关键词:
摘要: We report a first-principles study of hydrogen storage media consisting calcium atoms and graphene-based nanostructures. find that Ca prefer to be individually adsorbed on the zigzag edge graphene with Ca−Ca distance 10 A without clustering atoms, up six H2 molecules can bind atom binding energy ∼0.2 eV/H2. Ca-decorated nanoribbon (ZGNR) reach gravimetric capacity ∼5 wt % hydrogen. also consider various geometries for dispersion.
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