Adsorption of hydrogen molecule on noble metal doped on oxygen-vacancy defect of anatase TiO2(101) surface: Periodic DFT study

作者：Panta Raina; Ruang****visuti Vithaya^*

来源：International Journal of Hydrogen Energy, 2017, 42(30): 19106-19113.

DOI：10.1016/j.ijhydene.2017.04.251

• Binding energy
• Adsorption energy
• Oxygen vacancy anatase TiO2(101) surface
• Noble metal-doped defective TiO2
• Periodic DFT

Hydrogen molecule (H-2) adsorption on noble metals M (Pd, Ag, Pt and Au) doped onto oxygen vacancy anatase TiO2(101) surface, denoted by M/[TiO2+V-o], was studied using first-principle density functional theory (DFT) calculations. The binding abilities of noble metals atom on the [TiO2+V-o] are in order: Ag > Pt approximate to Au > Pd. The Ag adatom on the [TiO2+V-o] 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+V-o] surface on H-2 adsorption was found. All H-2 adsorption on M/[TiO2+V-o] surfaces were found to be on the metal atom and adsorption strengths are in order: Pti[TiO2+V-o] (Delta E-ads = 2.11 eV) >> Au/[TiO2+V-o] (Delta E-ads = 1.55 eV) > Pd/[TiO2+V-o] (Delta E-ads = -1.16 eV) >> Ag/[TiO2+V-o] (AEads = 0.62 eV). All the M/[TiO2+V-o] surfaces are suggested for use as hydrogen-storage materials.

• 出版日期2017-7-27