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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

Bond-distorted Orbitals and Their Application to Benzene

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Chemical Research in Chinese Universities 1993年第4期9卷 335-338页

作者： MO Yi-rong , WU Wei and zhang qian-er (department of chemistry, xiamen university, xiamen, 361005)

The present paper covers a kind of localized orbitals, namely bond-distorted or-bitals in the valence bond calculation. Test calculation on benzene is reported. The results indicate that Dewar structures are important... 详细信息

关键词： Ab initio Valence bond Bond-distorted orbital (EDO) Benzene

Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations

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Chemical Research in Chinese Universities 2002年第1期18卷 38-41页

作者： TAN Kai, LIN Meng-hai , WANG Nan-qin and zhang qian-er department of chemistry,xiamen university,xiamen 361005,P.R.China xiamen Univ Dept Chem Xiamen 361005 Peoples R China

We applied an approach to the development of many-body interatomic potentials for NiZr alloys,gaining an improved accuracy and *** functional form of the potential is that of the embedded method,but it has been improved as follows. (1) The database used for the development of the potential includes both experimental data and a large set of energies of different structures of the alloys generated by Fab initio calculations. (2) The optimum parametrization of the potential for the given database is obtained by fitting. Using this approach we developed reliable interatomic potentials for Ni and Zr. The potential accurately reproduces basic equilibrium properties of the alloys.

关键词： Ab initio NiZr alloy Many-body interatomic potential

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) xiamen Univ Dept Chem State Key Lab Phys Chem Solid Surfaces Inst Chem Phys Xiamen 361005 Peoples R 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

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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Advances in doping strategies for sodium transition metal oxides cathodes:A review

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Frontiers in Energy 2024年第2期18卷 141-159页

作者： Zhijing zhang Haoze zhang Yaopeng WU Wei YAN Jiujun zhang Yun ZHENG Lanting qian department of Chemical Engineering Waterloo Institute of NanotechnologyUniversity of WaterlooWaterloo ON N2L 3G1Canada School of Mechanical and Automotive Engineering South China University of TechnologyGuangzhou 510640China Institute of New Energy Materials Science and Engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China

The electrochemistry of cathode materials for sodium-ion batteries differs significantly from lithium-ion batteries and offers distinct ***,the progress of commercializing sodium-ion batteries is currently impeded by the inherent inefficiencies exhibited by these cathode materials,which include insufficient conductivity,slow kinetics,and substantial volume changes throughout the process of intercalation and deintercalation ***,numerous methodologies have been utilized to tackle these challenges,encompassing structural modulation,surface modification,and elemental *** paper aims to highlight fundamental principles and strategies for the development of sodium transition metal oxide ***,it emphasizes the role of various elemental doping techniques in initiating anionic redox reactions,improving cathode stability,and enhancing the operational voltage of these cathodes,aiming to provide readers with novel perspectives on the design of sodium metal oxide cathodes through the doping approach,as well as address the current obstacles that can be overcome/alleviated through these dopant strategies.

关键词： sodium-ion batteries transition metal cathode doping strategy

CLUSTer SIMULATIONS:THEORETICAL STUDIES OF NiO AND CO CHEMISORPTION

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Journal of Energy chemistry 1995年第4期 353-364页

作者： XU Xin LU Xin WANG Nan-Qin zhang qian-erState Key Laboratory of Physical chemistry on Solid Surfaces department of chemistry, xiamen university xiamen, fujian 361005

The bonding of CO to the NiO(100)surtace has been investigated by means of DV-Xa method Emphasis is on how to get a realistic description of the NiO bulk as well as the bonding mechanism in *** calcuation results demonstrate that it is very important to maintain the charge consistency so as to reproduce the experimental results of bulk NiO with an embedded cluster model When compared with the bonding mechanism of CO in a surface electric field,the embedded cluster calculations with BSSE correction show that the interaction between CO and NiO(100)is mainly electrostatic.

关键词： CO/NiO chemisorption cluster model charge consistency

STUDIES ON“CLUSTer-SURFACE ANALOGY”—CLUSTer MODEL CALCULATIONS FOR CO/Pd CHEMISORPTION SYSTEM

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Journal of Energy chemistry 1994年第3期 231-243页

作者： XU Xin WANG Nan-QinCHEH Ming-Dan zhang qian-erState Key Laboratory for Physical chemistry in Sur face Science department of chemistry, xiamen university xiamen, fujian 361005

Ab initio calculations with relativistic effective core potential havebeen performed to study Pdand Pd-CO clusters with n ranging from 1 to *** has been focused on what can be done for better cluster modeling ofchemisorption. The calculated electronic Properties of a small cluster can becompared favorably with bulk metal properties. when the multiplicity and thebesis functions in calculatioas are properly chosen according to the metallic con-figuration in the bulk. Reasonably good agreement botween pd-CO cluster andCO/Pd chemisorption system demontrates that the calculation procedure sup-posed in this work may be useful and practical in cluster study of chemisotp-tion.

关键词： Pd STUDIES ON CLUSTer MODEL CALCULATIONS FOR CO/Pd CHEMISORPTION SYSTEM CLUSTer-SURFACE ANALOGY CO

CALD1 facilitates epithelial-mesenchymal transition progression in gastric cancer cells by modulating the PI3K-Akt pathway

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World Journal of Gastrointestinal Oncology 2024年第3期16卷 1029-1045页

作者： Wen-qian Ma Ming-Chang Miao Ping-An Ding Bi-Bo Tan Wen-Bo Liu Shuo Guo Li-Mian er Zhi-Dong zhang Qun Zhao department of Endoscopy The Fourth Hospital of Hebei Medical UniversityShijiazhuang 050011Hebei ProvinceChina Hebei Key Laboratory of Precision Diagnosis and Comprehensive Treatment of Gastric Cancer Shijiazhuang 050011Hebei ProvinceChina department of Radiotherapy The Fourth Hospital of Hebei Medical UniversityShijiazhuang 050011Hebei ProvinceChina The Third department of Surgery The Fourth Hospital of Hebei Medical UniversityShijiazhuang 050011Hebei ProvinceChina

BACKGROUND CALD1 has been discovered to be abnormally expressed in a variety of malignant tumors,including gastric cancer(GC),and is associated with tumor progression and immune infiltration;however,the roles and mechanisms of CALD1 in epithe-lial-mesenchymal transition(EMT)in GC are *** To investigate the role and mechanism of CALD1 in GC progression,invasion,and *** In this study,the relationship between CALD1 and GC,as well as the possible network regulatory mechanisms of CALD1,was investigated by bioinformatics and validated by ***1-siRNA was synthesized and used to trans-fect GC *** activity was measured using the CCK-8 method,cell migration and invasive ability were measured using wound healing assay and Transwell assay,and the expression levels of relevant genes and proteins in each group of cells were measured using qRT-PCR and Western blot.A GC cell xenograft model RESULTS Bioinformatics results showed that CALD1 was highly expressed in GC tissues,and CALD1 was significantly higher in EMT-type GC tissues than in tissues of other types of *** prognosis of patients with high expression of CALD1 was worse than that of patients with low expression,and a prognostic model was constructed and *** experimental results were consistent with the results of the bioinformatics *** expression level of CALD1 in GC cell lines was all higher than that in gastric epithelial cell line GES-1,with the strongest expression found in AGS and MKN45 *** activity was significantly reduced after CALD1-siRNA trans-fection of AGS and MKN45 *** ability of AGS and MKN45 cells to migrate and invade was reduced after CALD1-siRNA transfection,and the related mRNA and protein expression was *** to bioinfor-matics findings in GC samples,the CALD1 gene was significantly associated with the expression of members of the PI3K-AKT-mTOR signaling pathway as well as the EMT signaling pathway,and was closely rel

关键词： Gastric tumor CALD1 Epithelial-mesenchymal transition Gene disruption Invasion Migration Bioinformatics