Density Function Theory Study of the Adsorption and Dissociation of Carbon Monoxide on Tungsten Nanoparticles

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题名:	Density Function Theory Study of the Adsorption and Dissociation of Carbon Monoxide on Tungsten Nanoparticles
作者:	Weng, MH (Weng, Meng-Hsiung) Ju, SP (Ju, Shin-Pon) Chen, HT (Chen, Hsin-Tsung) Chen, HL (Chen, Hui-Lung) Lu, JM (Lu, Jian-Ming) Lin, KH (Lin, Ken-Huang) Lin, JS (Lin, Jenn-Sen) Hsieh, JY (Hsieh, Jin-Yuan) Yang, HW (Yang, Hsi-Wen)
贡献者:	Dept Chem
关键词:	Carbon Monoxide Tungsten Nanoparticle Adsorption Dissociation Density Functional Theory
日期:	2013-02
上传时间:	2014-02-27 13:56:36 (UTC+8)
摘要:	The adsorption and dissociation properties of carbon monoxide (CO) molecule on tungsten W-n (n = 10-15) nanoparticles have been investigated by density-functional theory (DFT) calculations. The lowest-energy structures for W-n (n = 10-15) nanoparticles are found by the basin-hopping method and big-bang method with the modified tight-binding many-body potential. We calculated the corresponding adsorption energies, C-O bond lengths and dissociation barriers for adsorption of CO on nanoparticles. The electronic properties of CO on nanoparticles are studied by the analysis of density of state and charge density. The characteristic of CO on W-n nanoparticles are also compared with that of W bulk.
關聯:	JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY Volume: 13 Issue: 2 Pages: 1068-1073
显示于类别:	[化學系所] 期刊論文

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