Beryllium-dihydrogen complexes on nanostructures

Hoonkyung Lee; Bing Huang; Wenhui Duan; Jisoon Ihm
April 2010
Applied Physics Letters;4/5/2010, Vol. 96 Issue 14, p143120
Academic Journal
Using the first-principles density-functional method, we investigate the adsorption characteristics of H2 molecules onto alkaline or alkaline earth metal-incorporated nanostructures. Only the cases with beryllium (Be) result in the dihydrogen complex through the orbital coupling between the Be’s s or p orbitals and the H2’s σ orbitals. This is a salient example of a d orbital-free Kubas-type dihydorgen complex and can be utilized for room-temperature hydrogen storage because of a desirable binding energy of H2 molecules (∼0.4 eV/H2).


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