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Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies
Feng, ZC; Liang, CH; Wu, WC; Wu, ZL; van Santen, RA; Li, C
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2003-12-11
DOI10.1021/jp035351p
107期:49页:13698-13702
收录类别SCI
文章类型Article
部门归属503
项目归属503
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]THIOPHENE HYDRODESULFURIZATION ; METAL PHOSPHIDES ; CO ADSORPTION ; CATALYSTS ; HYDRODENITROGENATION ; ALUMINA ; NITRIDE ; TRANSITION ; CARBIDE ; SURFACE
英文摘要Molybdenum phosphide (MoP) and supported molybdenum phosphide (MoP/gamma-Al2O3) have been prepared by the temperature-programmed reduction method. The surface sites of the MoP/gamma-Al2O3 catalyst were characterized by carbon monoxide (CO) adsorption with in situ Fourier transform infrared (FT-IR) spectroscopy. A characteristic IR band at 2037 cm(-1) was observed on the MoP/gamma-Al2O3 that was reduced at 973 K. This band is attributed to linearly adsorbed CO on Mo atoms of the MoP surface and is similar to IR bands at 2040-2060 cm(-1), which correspond to CO that has been adsorbed on some noble metals, such as platinum, palladium, and rhodium. Density functional calculations of the structure of molybdenum phosphides, as well as CO chemisorption on the MoP(001) surface, have also been studied on periodic surface models, using the generalized gradient approximation (GGA) for the exchange-correlation functional. The results show that the chemisorption of CO on MoP occurred mainly on top of molybdenum, because the bonding of CO requires a localized mininum potential energy. The adsorption energy obtained is DeltaH(ads) approximate to -2.18 eV, and the vibrational frequency of CO is 2047 cm-1, which is in good agreement with the IR result of CO chernisorption on MoP/gamma-Al2O3.
语种英语
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WOS记录号WOS:000187009700024
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被引频次:21[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/82925
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Eindhoven Univ Technol, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands
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GB/T 7714
Feng, ZC,Liang, CH,Wu, WC,et al. Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2003,107(49):13698-13702.
APA Feng, ZC,Liang, CH,Wu, WC,Wu, ZL,van Santen, RA,&Li, C.(2003).Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies.JOURNAL OF PHYSICAL CHEMISTRY B,107(49),13698-13702.
MLA Feng, ZC,et al."Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies".JOURNAL OF PHYSICAL CHEMISTRY B 107.49(2003):13698-13702.
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