Hydrogen molecule adsorption on the MoSe2 and selected-elements (Ru, Os, Rh, Ir, N and P)-doped MoSe2 monolayers as hydrogen storage materials

被引：5

作者：

Kaewruksa, Benjawan ^{[1
]}

Du, Aijun ^{[2
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkorn Univ, Fac Sci, Dept Chem, Bangkok 10330, Thailand

[2] Queensland Univ Technol, Sch Chem Phys & Mech Engn, Brisbane, Australia

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2024年 / 69卷

关键词：

DFT method; Metal dopants; Adsorption energy; Hydrogen storage materials; Molybdenum diselenide; H-2; adsorption; MAGNETIC-PROPERTIES; TRANSPORTATION; FUEL; DFT; H-2;

D O I：

10.1016/j.ijhydene.2024.05.179

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 ( Delta E-ads = -2.19 eV) > Ru-MoSe2 ( Delta E-ads = -1.54 eV) > Ir-MoSe2 ( Delta E-ads = -1.08 eV) > Rh-MoSe2 ( Delta E-ads = -0.63 eV) > N-MoSe2 ( Delta E-ads = -0.22 eV) > P-MoSe2 ( Delta E-ads = -0.15 eV) > pristine MoSe2 ( Delta E (ads) = -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.

引用

页码：1177 / 1187

页数：11