Abstract
Hydrogen molecule (H2) adsorption on noble metals M (Pd, Ag, Pt and Au) doped onto oxygen vacancy anatase TiO2(101) surface, denoted by M/[TiO2+Vo], was studied using first-principle density functional theory (DFT) calculations. The binding abilities of noble metals atom on the [TiO2+Vo] are in order: Ag > Pt ≈ Au > Pd. The Ag adatom on the [TiO2+Vo] was found to be the most energetically favorable binding of which binding energy is −4.14 eV. Effect of noble metal doping on the [TiO2+Vo] surface on H2 adsorption was found. All H2 adsorption on M/[TiO2+Vo] surfaces were found to be on the metal atom and adsorption strengths are in order: Pt/[TiO2+Vo] (ΔEads = −2.11 eV) >> Au/[TiO2+Vo] (ΔEads = −1.55 eV) > Pd/[TiO2+Vo] (ΔEads = −1.16 eV) >> Ag/[TiO2+Vo] (ΔEads = −0.62 eV). All the M/[TiO2+Vo] surfaces are suggested for use as hydrogen-storage materials.
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