MOLECULAR ADSORPTION OF NO ON WmMon (m + n≤6) CLUSTERS

Zhicheng Yu, Xiurong Zhang, Kun Gao and Peiying Huo
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Zhicheng Yu: School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
Xiurong Zhang: School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
Kun Gao: #x2020;School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
Peiying Huo: School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China

Surface Review and Letters (SRL), 2019, vol. 26, issue 06, 1-10

Abstract: Geometric and electronic properties of nitric oxide adsorption on WmMon (m+n≤ 6) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. NO molecule prefers top site with nitrogen-end bridging a tungsten atom for W1,2Mo1,2,3 and W3Mo2 clusters. While NO tends to locate on the hollow site for WMo5, W2Mo4 and W3Mo3 clusters, and dissociation of NO molecule happens on W3Mo, N–O bond lengths expand in accordance with the variation of adsorption energy with the increasing number of tungsten atoms, originating from metal →π∗ back-donation. Electron transfer occurs among 4d state of Mo, 5d state of W, 2p state of N and 2p state of O.

Keywords: WmMonNO clusters; structure and stability; electronic property; density functional theory (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1142/S0218625X18502025

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