Citation: WANG Qing-Gao, SHANG Jia-Xiang. Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface[J]. Acta Physico-Chimica Sinica, ;2013, 29(02): 365-370. doi: 10.3866/PKU.WHXB201211144 shu

Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface

1.
School of Materials Science and Engineering, Beihang University, Beijing 100191, P. R. China

Received Date: 20 September 2012
Available Online: 14 November 2012
Fund Project: 国家自然科学基金(51071011)资助项目 (51071011)

The effects of oxygen atom coverage on the dissociation of O₂ molecules at the Nb(110) surface were investigated using density functional theory (DFT) methods. The dissociation of O₂ molecules is facile at low O coverages [Θ≤0.50 monolayer (ML)] because of the strong electronic interaction between O₂ molecules and the Nb substrate. At a coverage of 0.75 ML, O₂ molecules next to unoccupied distorted four-fold (H_4d) sites only dissociate with severe lattice distortions. However, the inward diffusion of O atoms is the rate limiting step for the dissociation of O₂ molecules after adsorption of 1.00 ML O atoms. Overall, our theoretical study provides a rationale for the experimental result that the dissociation of O₂ molecules decreases markedly after rapid adsorption of 1.00 ML O atoms on the low index Nb surfaces.
- Density functional theory,
- O atom,
- O₂ molecule,
- Nb(110) surface
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Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface