Adsorption and dissociation of H2O on the Ga-rich GaAs(001)-(4 x 2) surface: DFT and DFT-D computations with a Ga7As8H11 cluster model

作者：Zhang Jian Sheng; Liu Hua Cheng; Shi Feng; Yu Feng^*; Liu Yang; Xiao Chen; Lan Qing

来源：Computational and Theoretical Chemistry, 2015, 1064: 51-55.

DOI：10.1016/j.comptc.2015.04.017

• H2O
• Ga-rich GaAs(001)-(4x2) surface
• Ga7As8H11 cluster
• Adsorption
• Density functional theory
• Dispersion correction

The adsorption and dissociation processes of H2O on the Ga-rich GaAs(001)-(4 x 2) surface have been investigated at the PBE/def2-TZVPP and PBE-D3(BJ)/def2-TZVPP levels of theory. A Ga7As8H11 cluster has been employed to model the Ga-rich GaAs(001)-(4 x 2) surface. According to our computations, a chemisorbed state is formed initially. And then, the adsorbed H2O molecule will dissociate to OH radical and H atom after overcoming the corresponding barriers on the Ga2As8H11 cluster. Furthermore, the functionals of B3LYP, B3LYP-D3(BJ), and M06-2X have also been compared for evaluating the relative energies.

• 出版日期2015-7-15
• 单位西安工业大学