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An Ab Initio Study of N_2O Decomposition on MgO Catalyst

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Chinese Chemical Letters 1998年第6期9卷 583-586页

作者： Xin LU Xin XU nan qin wang and qian er zhang(State Key Laboratory for physical chemistry of Solid Surfaces, Institute of physical chemistry,department of chemistry, xiamen university, xiamen 361005) State Key Lab. phys. Chem. Solid S. Institute of Physical Chemistry Xiamen University Xiamen 361005 China

Ab initio calculations based on density functional theory have been used to study thedecompsition of N_2O on MgO. The reaction is predicted to occur on O_3c and O_(4c) atoms, but not onO_(5c) atoms, with an activation barrier of 25-27 kcal/mol, in agreement with the experimental valueof 35 kcal/mol. Natural bond orbital analysis shows that the reaction leaves O ad-atoms on thosesurface O anions to form a peroxide-like 'O^2_(2-)' species. The )O-O bond stretching frequency ispredicted to be in the range from 820 cm(-1) to 825 cm(-1).

关键词： Ab initio calculation N_2O decomposition MgO catalyst

reduction of Nitric Oxide over rutile-supported Cu Surfaces： A Quantum Chemical Study

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Chinese Journal of chemistry 2005年第11期23卷 1479-1482页

作者： tan, kai lin, meng-hai wang, nan-qin zhang, qian-er department of chemistry University of Xiamen Xiamen Fujian 361005 China

The adsorption and decomposition of NO on the stoichiometric rutile-supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate that NO is favorably adsorbed as O-down and could easily attach another NO molecule to form N2O intermediate or directly be dissociated into N2 and O2. On the basis of the calculated energetics, possible mechanism of NO decomposition reaction has been proposed.

关键词： DFT Cu/TiO2 embedded cluster model

DECOMpOSITION OF METHANOL ON METAL SUrFACES:BOND-OrDer CONSerVATION ApprOACH

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Journal of Energy chemistry 1993年第2期 100-108页

作者： XIA Wen-Sheng wang nan-qin zhang qian-er department of chemistry,xiamen university,xiamen,Fujian 361005

Bond-Order Conservation-Morse potential（BOC-Mp）approach hasbeen used to study the decomposition of methanol（CH3OH）onFe（111）,pd（111）,pt（111）and Cu（111）*** result shows:The scission of O-H,C-O bond in methanol occurs on Fe,but O-H bond is activated on Cu,andO-H,C-O bonds are activated on pd,pt.O-H bond is broken into methoxy（CH3Os）,up to the final product（CO）.C-O bond is broken into(CH2.+H2O3),then leads to the formation of hydrogenated species CH3.2,CH4.8on ptand pal,while broken into either(CH2,s+H2Os)or(CH3,s+OHs)on *** selectivity of methanol decomposition and the thermal stability of methoxyincrease in the order of Fe更多还原AbstractFilter('ChDivSummary', 'ChDivSummaryMore', 'ChDivSummaryreset');

关键词： pt

MECHANISM OF METHANOL DECOMpOSITION ON CLEAN AND OXYGEN-MODIFIED Fe,Cu SUrFACES:BOND-OrDer CONSerVATION ApprOACH

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Journal of Energy chemistry 1993年第3期 185-194页

作者： wang nan-qin XIA Wen-Sheng zhang qian-er department of chemistry, xiamen university xiamen, Fujian 361005

Bond-order conservation-Morse potential （BOC-Mp） approach hasbeen used to study the mechanism of methanol decomposition on the clean andoxygen-modified Fe（100）, Cu （100） surfaces. On the clean Cu （100） surfacemethanol was adsorbed in molecular forms and desorbed without dissociation,but on the clean Fe（100） surface it decomposed via a methoxy （CH3O） inter-mediate into carbon monoxide （CO） and hydrogen （H2） mainly, or into methyl（CH3） and hydroxyl （OH） species directly. The thermal stability of methoxyincreased in the presence of pre-adsorbed oxygen（O3）. Hollow site O3poisonedthe decomposition of methanol, but non-hollow site O3promoted the decomposi-tion of methanol into the methoxy, which decomposed and selectively led to theformation of formaldehyde （H2CO） on oxygen-modified Cu surfaces. The for-mation of formaldehyde via a disproportionation reaction of methoxy is also dis-cussed.

关键词： Fe MECHANISM OF METHANOL DECOMpOSITION ON CLEAN AND OXYGEN-MODIFIED Fe,Cu SUrFACES OHC Cu

ASSIGNMENTS FOr THE GrOUND STATES OF METAL MONOCArBONYLS

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Chinese Chemical Letters 1995年第10期6卷 887-890页

作者： Xin XU nan qin wang Xin LU qian er zhang(State Key Laboratory for physical chemistry of the Solid Surface,department of chemistry,xiamen university,Fujian 361005) xiamen Univ Dept Chem State Key Lab Phys Chem Solid Surface Xiamen 361005 Peoples R China

The bonding mechanisms between the first-row transition metal and carbon monoxide were discussed. Three basic rules have been drawn up to determine the ground states of the metal monocarbonyls. The theoretical assignm...

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A Molecular Orbital Study of NO Adsorption on Magnesium Oxide

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Chemical research in Chinese Universities 1998年第2期14卷 107-109页

作者： LU Xin,XU Xin,wang nan qin and zhang qian er(State Key Laboratory for physiscal chemistry of Solid surfaces,Institute of physical chemistry,department of chemistry,xiamen university,xiamen,361005)

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关键词： ON MgO ab initio DFT Chemisorption