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Saba Niaz, Taniya Manzoor, Nasarul Islam and Altaf Hussain Pandith Theoretical investigations on C2H4Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory International Journal of Quantum Chemistry 114

Article first published online: 4 DEC 2013 | DOI: 10.1002/qua.24587

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Recent studies have reported that Niobium can accept and return reversibly a large volume of hydrogen, even at room temperature. The C2H4Nb complex is evaluated as a potential hydrogen storage system by first-principles calculations, showing a maximum 18.92 wt% H2 storage capacity and a 0.52 eV/H2 average binding energy. The calculations also suggest that the stability of this complex increases with the number of adsorbed H2 molecules.

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