Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude

Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorptionin Carbon Nanotude

下载PDF

导出

摘要 Oxygen and nitrogen adsorption in single walled carbon nanotube (SWCNT) is studied by density function and discrete variational (DFT-DVM) method.The models of O 2 and N 2 adsorption in the SWCNT are optimized based on the energy minimization.The calculated results of density of state,populations and energy gaps of the molecular orbitals show that oxygen adsorption in SWCNT increases the carbon nanotube`s electrical conductivity more notably than nitrogen adsorption,which is consistent with the experiment. Oxygen and nitrogen adsorption in single walled carbon nanotube (SWCNT) is studied by density function and discrete variational (DFT-DVM) method.The models of O 2 and N 2 adsorption in the SWCNT are optimized based on the energy minimization.The calculated results of density of state,populations and energy gaps of the molecular orbitals show that oxygen adsorption in SWCNT increases the carbon nanotube`s electrical conductivity more notably than nitrogen adsorption,which is consistent with the experiment.

作者闵新民

机构地区 WuhanUniversityofTechnology

出处《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2003年第1期1-3,共3页 武汉理工大学学报（材料科学英文版）

基金 FundedbytheOpenFoundationofStateKeyLaboratoryofAdvancedTechnologyforMaterialsSynthesisandProcessing ,WuhanUniversityofTechnology

关键词 single walled carbon nanotube quantum chemistry calculation ADSORPTION electronic conductivity single walled carbon nanotube quantum chemistry calculation adsorption electronic conductivity

分类号 TB383 [一般工业技术—材料科学与工程] O641.121 [理学—物理化学]

引文网络
相关文献

参考文献10

1R P Messmer;A J Bennett.Orbital-Symmetry Rules for Chemisorption and Catalysis,1972(02).
2Min Xin-min;Hong Han-lie;An Ji-ming.Quantum Chemistry Calculation on the Interaction between Kaolinite and Gold,2001(14).
3Min Xin-min;Hong Han-lie;An Ji-ming.Structure and Chemical Bond of Thermoelectric Ce-Co-Sb Skutterudites[J]Journal Wuhan Univ Tech-Mat Sci Ed,2001(01).
4Xiao Shen-xiou;Wang Cong-yu;Chen Tian-lang.The Method of Density Function and Discrete Variation Used in Chemistry and Material Physics,1998.
5Gu Chong;GAO Guang-Hua;YU Yang-Xin.Computer Simulations of Hydrogen in Single-Walled Carbon Nanotubes,2001(06).
6G U Sumanasekera;C K W Adi;B Fang.Effects of Gas Adsorption and Collisions on Electrical Transport in Single-Walled Carbon Nanotubes[J],2000(05).
7P C Collins;K Bradley;M Ishigami.Extreme Oxygen Sensitivity of Electronic Properties of Carbon Nanotubes[J],2000.
8闵新民.Electronic Structure and Chemical Bond of Ti_3SiC_2 and Adding Al Element[J].Journal of Wuhan University of Technology(Materials Science),2006,21(2):21-24. 被引量：1
9闵新民.Electronic Structure and Thermoelectric Properties of Ca_3Co_4O_9[J].Journal of Wuhan University of Technology(Materials Science),2006,21(1):13-15. 被引量：2
10闵新民.Electronic Structures and Chemical Bonds of Cobaltite and Ni-Doped[J].Journal of Wuhan University of Technology(Materials Science),2005,20(3):48-51. 被引量：2

二级参考文献10

1Min Xin-min Ph D,Xiao Rui-juan,Wang Hao,Wang Wei-min.Electronic structure and chemical bond of titanium diboride[J].Journal of Wuhan University of Technology - Mater Sci Ed.2003(2)
2Min Xin-min PhD,Xiao Rui-juan,Hong Han-lie.Quantum chemistry calculation on oxygen and nitrogen adsorption in carbon nanotude[J].Journal of Wuhan University of Technology - Mater Sci Ed.2003(1)
3Sasago T Y and Uchinokura K.Large Thermoeletric Power in NaCo2O4 Signgle Crystals[].Physical Review B Condensed Matter and Materials Physics.1997
4Min Xinmin,Xiao Ruijuan and Hong Hanlie.Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude[].J Wuhan Uni Tech -Mat Sci Ed.2003
5Ellis D E and Painter G S.Discrete Variational Method for the Energy-Bond Problem with General Crystal Potential[].Physical Review B Condensed Matter and Materials Physics.1970
6Min Xin-min Ph D,Xiao Rui-juan,Wang Hao,Wang Wei-min.Electronic structure and chemical bond of titanium diboride[J].Journal of Wuhan University of Technology - Mater Sci Ed.2003(2)
7Min Xin-min PhD,Xiao Rui-juan,Hong Han-lie.Quantum chemistry calculation on oxygen and nitrogen adsorption in carbon nanotude[J].Journal of Wuhan University of Technology - Mater Sci Ed.2003(1)
8Miyazaki Y,Onoda M,Oku T.et al.Modulated Structure of the Thermoelectric Compound [Ca2CoO3]0.62CoO2[].JPhys SocJapan.2002
9TYSasago and K Uchinokura.Large Thermoeletric Power in NaCo2O4Single Crystals[].Physical Review B Condensed Matter and Materials Physics.1997
10Xiao Shen-xiou,Wang Cong-yu and Chen Tian-lang.The Method of Density Function and Discrete Variation Used in Chemistry and Material Physics[]..1998

共引文献2

1闵新民.Electronic Structure and Thermoelectric Properties of Na and Ni-doped Ca_3Co_2O_6[J].Journal of Wuhan University of Technology(Materials Science),2006,21(3):94-96.
2漆小玲,曾令可.Thermoelectric Properties of Ca_3Co_4O_9 Ceramics[J].Journal of Wuhan University of Technology(Materials Science),2010,25(2):287-290.

1雷新有,左国防,张建斌,李志锋.石墨烯/金属氮杂环纳米复合材料在燃料电池分子氧催化还原反应中的应用研究[J].材料导报,2016,30(7):133-137. 被引量：1
2FARMANZADEH Davood,AMIRAZAMI Abolfazl.电场对(4,0)Zigzag模型单壁碳纳米管的影响(英文)[J].物理化学学报,2009,25(11):2343-2349. 被引量：1
3闵新民.Electronic Structure and Chemical Bond of Titanium Diboride[J].Journal of Wuhan University of Technology(Materials Science),2003,18(2):11-14. 被引量：1
4崔三观,邱建丁.CeO2@MWNTs纳米复合材料的水热合成及其在肌红蛋白直接电化学中的应用[J].分析化学,2009,37(A02):50-50.
5石墨化碳纳米材料的制备方法[J].企业科技与发展,2010(3):60-60.
6Min Xinmin,Cai Kefeng,Yuan Runzhang.GRADIENT VARIATION OF COMPOSITION AND QUANTUM CHEMISTRY CALCULATION OF(Ti-Nb)C-Ni COMPOSITE[J].Journal of Wuhan University of Technology(Materials Science),1995,10(2):17-21.
7陈腾远,张晨军,李在均,顾志国.新型Li_4Ti_5O_(12)@石墨烯的微波辅助合成及电化学性能研究[J].无机化学学报,2014,30(12):2691-2698. 被引量：3
8Qing Zhu ZHANG,Chuan Pu LIU,Shao Kun WANG,Xin Ji XIE,Miao ZHANG,Yue She GU (School of Chemistry. State Key Laboratory of Crystal Materials, Shandong University Jinan 250100).Theoretical Studies on CH_3SiH_3+H→CH_3SiH_2+H_2 Reaction with the Variational Transitional State Theory[J].Chinese Chemical Letters,2000,11(2):119-122.
9贠江妮,张志勇,张富春.Adsorption and Reaction of CO on （100） Surface of SrTiO3 by Density Function Theory Calculation[J].Chinese Physics Letters,2008,25(9):3364-3367. 被引量：1
10LIN, Chen-Sheng LI, Jun LIU, Chun-WanFujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China.Theoretical study on tetranuclear boron clusters: B4X4 (X = H, F, Cl, Br, I)[J].Chinese Journal of Chemistry,1994,12(4):305-313. 被引量：2

Journal of Wuhan University of Technology(Materials Science)

2003年第1期

浏览历史

内容加载中请稍等...

Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude

参考文献10

二级参考文献10

共引文献2

相关作者

相关机构

相关主题

浏览历史