Abstract
Adsorption of hydrogen molecules onto the pristine MoSe2 monolayer and N-, P-, Ru-, Rh-, Os- and Ir-doped MoSe2 monolayer surfaces was investigated using periodic DFT method. Adsorption abilities of the pristine and MoSe2 doping derivatives on hydrogen molecule adsorptions are in order: Os–MoSe2 (ΔEads = −2.19 eV) > Ru–MoSe2 (ΔEads = −1.54 eV) > Ir–MoSe2 (ΔEads = −1.08 eV) > Rh–MoSe2 (ΔEads = −0.63 eV) > N–MoSe2 (ΔEads = −0.22 eV) > P–MoSe2 (ΔEads = −0.15 eV) > pristine MoSe2 (ΔEads = −0.06 eV). The adsorption energy of hydrogen onto the Os–MoSe2 surface, which is the most active derivative, stronger than the second most active, the Ru–MoSe2 by 0.65 eV (42%) was found. Nevertheless, all the MoSe2 doping derivatives utilized as hydrogen storage for energy storage purposes were suggested.
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