LAUSR

Abstract The adsorption of the hydrogen molecule on the pure porous graphene nanosheet (P-G) or the one decorated with Be atom (Be-G) was investigated by the first-principle DFT calculations. The Be atom was adsorbed on the P-G with a binding energy of −1.287 eV to successfully establish the reasonable Be-G. The P-G was a poor substrate to interact weakly with the H2, whereas the Be-G showed a high affinity to the adsorbed H2 with an enhanced adsorption energy and transferred electrons of −0.741 eV and 0.11 e, respectively. A molecular dynamics simulation showed that the H2 could also be adsorbed on the Be-G at room temperature with a reasonable adsorption energy of −0.707 eV. The interaction between the adsorbed H2 and the Be-G was further enhanced with the external electrical fields. The applied electrical field of −0.4 V/A was found to be the most effective to enhance the adsorption of H2 on the Be-G with the modified adsorption energy and the improved transferred electrons being −0.708 eV and 0.17 e, respectively. Our study shows that the Be-G is a promising substrate to interact strongly with the H2 and could be applied as a high-performance hydrogen gas sensor, especially under the external electrical field.