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| 1 | Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene显示文摘The time of flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source and a fast flow reactor was adopted to study the reactivity of cationic vanadium oxide clusters(VmOn+) toward acetylene(C2H2) molecules under gas phase(P,~ 1.14 kPa),under near room temperature(T,~ 350 K) conditions.Association products,VmOnC2H2+(m,n = 2,4;2,6;3,7―8;4,9―11;5,12―13;6,13―16,and 7,17),are observed.The oxidation of C2H2 by(V2O5)+n(n = 1―3) is experimentally identified.The reactivity of(V2O5)+ n decreases as n increases.Density functional theory(DFT) calculations were carried out to interpret the reaction mechanisms.The DFT results indicate that a terminal oxygen atom from V2O5+ can transfer overall barrierlessly to C2H2 at room temperature,which is in agreement with the experimental observation.Other experimental results such as the observation of V2O6C2H+2 and non-observation of V2O7,8C2H+2 in the experiments are also well interpreted based on the DFT calculations.The reactivity of vanadium oxide clusters toward acetylene and other hydrocarbons may be considered in identifying molecular level mechanisms for related heterogeneous catalysis. | YIN Shi MA YanPing DU Lin HE ShengGui GE MaoFa | 2008 | Chinese Science Bulletin2008，53，24： | 3 |
| 2 | The adsorption of acidic gaseous pollutants on metal and nonmetallic surface studied by first-principles calculation: A review显示文摘The acidic gases such as SO2,NOx,H2 S and CO2 are typical harmful pollutants and greenhouse gases in the atmosphere,which are also the main sources of PM2.5.The most widely used method of treating these gas molecules is to capture them with different adsorption materials,i.e.,metal and nonmetallic materials such as MnO2,MoS2 and carbon-based materials.And doping transition metal atoms in adsorption materials are beneficial to the gas adsorption process.The first-principles calculation is a powerful tool for studying the adsorption properties of contaminant molecules on different materials at the molecular and atomic levels to understand surface adsorption reactions,adsorption reactivity,and structureactivity relationships which can provide theoretical guidance for laboratory researches and industrial applications.This review introduces the adsorption models and surface properties of these gas molecules on metal and nonmetallic surfaces by first-principles calculation in recent years.The purpose of this review is to provide the theoretical guidance for experimental research and industrial application,and to inspire scientists to benefit from first-principles calculation for applying similar methods in future work. | Xue Ye Shenggui Ma Xia Jiang Zhishan Yang Wenju Jiang Hualin Wang | 2019 | Chinese Chemical Letters2019，30，12： | 2 |
| 3 | First - princi- ple calculation of the structural, electronic, dynamical and thermody- aamic properties of 5' - LiA102 显示文摘 | MA SHENGGUI SHEN YANHONG GAO TAO | 2015 | International journal of hydrogen nergy2015，40，： | 1 |
| 4 | Theoretical study of partial oxidation of ethylene by vanadium trioxide cluster cation显示文摘Density functional theory (DFT) study of reaction between vanadium trioxide cluster cation (VO3+) and ethylene (C2H4) to yield VO2+ + CH3CHO (acetaldehyde) and VO2CH2+ + HCHO (formaldehyde) is carried out. Structures of all reactants, products, intermediates, and transition state in the reaction have been optimized and characterized. The results show unexpected barriers in the reaction due to the existence of a η2-O2 moiety in the ground state structure of VO3+. The initial reaction steps combining ethylene adsorption, C=C activation and O-O cleavage are proposed as rate limiting processes. Comparison of reactions of VO3+ + C2H4 with VO3 + C2H4 and VO2+ + C2H4 in the previous studies is made in detail. The results of this work may shed light on the understanding of C=C bond cleavage in related heterogeneous catalysis. | WANG ZheChen DING XunLei MA YanPing CAO Hai WU XiaoNan ZHAO YanXia HE ShengGui | 2009 | Chinese Science Bulletin2009，54，16： | 0 |
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