Journal of Guangxi Normal University(Natural Science Edition) ›› 2017, Vol. 35 ›› Issue (4): 76-83.doi: 10.16088/j.issn.1001-6600.2017.04.011

Previous Articles     Next Articles

DFT Study on the Reactive Activity of Cluster Co5B2

LI Wenbo, FANG Zhigang*, ZHAO Zhenning, CHEN Lin, XU Shihao,HAN Jianming, LIU Qi, CUI Yuandong   

  1. School of Chemical Engineering,University of Science and Technology Liaoning, Anshan Liaoning 114051, China
  • Online:2017-07-25 Published:2018-07-25

PDF (PC)

227

Abstract: After the structure, energy and frontier orbitals of cluter Co5B2 have been systematically investigated by using the density functional theory method at B3LYP/Lan12dz level, the following conclusions were obtained: there are three types of structure from 8 optimized configurations of Co5B2 with spin doublet and quartet states, and the most stable configuration is monocapped quadrilateral dipyramid. The configuration 1(2) is the most stable with the minimum energy and the maximum binding energy. The consistent conclusion obtained from three aspects, the HOMO-LUMO of cluter, the HOMO-LUMO orbital energy gap and the Koopman’s theorem is that the reactive activity of configuration from spin doublet state is growing with the increase of energy and that of configuration 4(2) is the strongest, while the reactive activity of configuration from spin quartet state is decreasing with the increase of energy except 1(4) and that of configuration 2(4) is the strongest.

Key words: density functional theory, structure, energy, HOMO-LUMO, reactive activity

CLC Number: 

  • O641.121
[1] XU Dongyan, WANG Haizhen, GUO Qingjie, et al. Catalytic behavior of carbon supported Ni—B, Co—B and Co—Ni—B in hydrogen generation by hydrolysis of KBH4[J]. Fuel Process Tech, 2011, 92(8):1606-1610.
[2] WANG Y D, AI X P, CAO Y L, et al. Exceptional electrochemical activities of amorphous Fe—B and Co—B alloy powders used as high capacity anode materials[J]. Electrochem Commun, 2004, 6(8):780-784.
[3] LIU Xia, ZHAO Gaofeng, GUO Lingju, et al. Structural, electronic, and magnetic properties of MBn (M=Cr, Mn, Fe, Co, Ni, n≤7) clusters[J]. Phys Rev A, 2007, 75(6): 06321.
[4] LI Feng, MA Rui, CAO Bo, et al. Effect of Co-B supporting methods on the hydrogenation of m-chloronitrobenzene over Co-B/CNTs amorphous alloy catalyst[J]. Appl Catal A: Gen, 2016, 514:248-252.
[5] WU Zhijie, GE Shaohui. Facile synthesis of a Co—B nanoparticle catalyst for efficient hydrogen generation via borohydride hydrolysis[J]. Catal Commun, 2011,13(1):40-43.
[6] GAO Peng, YANG Shaoqiang, XUE Zhu, et al. High energy ball-milling preparation of Co—B amorphous alloy with high electrochemical hydrogen storage ability[J]. J Alloys Compd, 2012,539:90-96.
[7] PATEL N, MIOTELLO A. Progress in Co—B related catalyst for hydrogen production by hydrolysis of boron-hydrides a review and the perspectives to substitute noble metals[J]. Int J Hydrogen Energy, 2015,40(3):1429-1464.
[8] CARENCO S, PORTEHAULT D, BOISSIERE C, et al. Nanoscaled metal borides and phosphides: recent developments and perspectives[J]. Chem Rev, 2013,113(10):7981-8065.
[9] VERNEKAR A A, BUGDE S T, TILVE S. Sustainable hydrogen production by catalytic hydrolysis of alkaline sodium borohydride solution using recyclable Co—Co2B and Ni—Ni—B nanocomposites[J]. Int J Hydrogen Energy, 2012, 37(1): 327-334.
[10] HAN Yan, WANG Yijing, WANG Yaping, et al. Characterization of CoB-silica nanochains hydrogen storage composite prepared by in-situ reduction[J]. Int J Hydrogen Energy,2010,35(15):8177-8181.
[11] LIU Yi, WANG Yijing, XIAO Lingling, et al. Structure and electrochemical behaviors of a series of Co—B alloys[J]. Electrochim Acta, 2008, 53(5):2265-2271.
[12] WU Chuan, BAI Ying, WANG Xin, et al. Comparisons of Co—B alloys synthesized via different methods for secondary alkaline batteries[J]. Solid State Ionics, 2008, 179(21): 924-927.
[13] TONG D G, ZENG X L, CHU W, et al. Magnetically recyclable hollow Co—B nanospindles as catalysts[J]. J Mater Sci, 2010, 45(11):2862-2867.
[14] YOUSEF A, BROOKS R M, EL-HALWANY M M, et al. A novel and chemical stable Co—B nanoflakes-like structure supported over titanium dioxide nanofibers used as catalyst for hydrogen generation from ammonia borane complex[J].Int J Hydrogen Energy,2016,41(1):285-293.
[15] SHEN Xiaochen, DAI Min, GAO Ming, et al. Solvent effects in the synthesis of CoB catalysts on hydrogen generation from hydrolysis of sodium borohydride[J]. Chin J Catal, 2013, 34(5):979-985.
[16] CHENG Jun, XIANG Cuili, ZOU Yongjin, et al. Highly active nanoporous Co—B—TiO2 framework for hydrolysis of NaBH4[J]. Ceram Int,2015,41(1):899-905.
[17] OZDEMIR E. Enhanced catalytic activity of Co—B glassy carbon and Co—B graphite catalysts for hydrolysis of sodium borohydride[J]. Int J Hydrogen Energy,2015,40(40):14045-14051.
[18] KRISHNA R, FERNANDES D M, DIAS C, et al. Facile synthesis of novel Co-B@NiRGO nanocomposite a cost effective catalyst for improved hydrogen generation with enhanced electrochemical activity[J]. Int J Hydrogen Energy, 2016, 41(27): 11498-11509.
[19] LI Hexing, CHEN Xingfan, WANG Minghui, et al. Selective hydrogenation of cinnamaldehyde to cinnamyl alcohol over an ultrafine Co—B amorphous alloy catalyst[J]. Appl Catal A: Gen, 2002,225(1):117-130.
[20] SHEN Jiahuai, CHEN Yuwen. Catalytic properties of bimetallic NiCoB nanoalloy catalysts for hydrogenation of p-chloronitrobenzene[J]. J Mol Catal A: Chem,2007,273(1):265-276.
[21] ZENG Qingsong, CHEN Wenka, ZHANG Yongfan, et al. Density functional theory study of CO catalytic oxidation on Co2B2TiO2 (110) surface[J]. J Nat Gas Chem,2010,19(3):300-306.
[22] TAI T B, NGUYEN M T. Thermochemical properties, electronic structure and bonding of mixed lithium boron clusters (BnLi, n=1-18) and their anions[J].Chem Phys, 2010, 375(1):35-45.
[23] JIA Jianfeng, MA Lijuan, WANG Jianfeng, et al. Stuctures and stabilities of ScBn (n=1-112) clusters: an ab initio investigation[J]. J Mol Model, 2013,19(8):3255-3261.
[24] YAO Jiangang, WANG Xianwei, WANG Yuanxu. A theoretical study on structural and electronic properties of Zr-doped B clusters: ZrBn (n=1-12)[J]. Chem Phys, 2008, 351(1):1-6.
[25] JIA Jianfeng, LI Xiaorong, LI Yanan, et al. Density functional theory investigation on the structure and stability of Sc2Bn(n=1-10) clusters[J].Comput Theor Chem,2014,1027:128-134.
[26] LV Jin, ZHANG Fuqiang, XU Xiaohong, et al. Structure, stability, and magnetism of (CoRh)n(n≤5) alloy clusters: Density-function theory investigations[J]. Chem Phys, 2009,363(1):65-71.
[27] LIU Xia, ZHAO Guofeng, GUO Lingju, et al. Structural, electronic, and magnetic properties of MBn (M=Cr, Mn, Fe, Co, Ni, n≤7) clusters[J].Phys Rev:A,2007,75(6):0632011-0632016.
[28] BECK A. Density-functional thermochemistry. Ⅲ. The role of exact exchange[J]. J Chem Phys, 1993, 98(7):5648-5652.
[29] TONG Dongge, CHU Wei, LUO Yongyue, et al. Effect of crystallinity on the catalytic performance of amorphous Co—B particles prepared from cobalt nitrate and potassium borohydride in the cinnamaldehyde hydrogenation[J]. J Mol Catal A: Chem,2007,265(1):195-204.
[30] HAY P J, WADT W R. An initio effective core potentials for molecular calculations[J]. J Chem Phys,1985, 82(1):270-283.
[31] SASTRI V S, PERUMAREDDI J R. Molecular orbital theoretical studies of some organic corrosion inhibitors[J]. Corros Sci, 1997,53(8):617-622.
[32] CHANDRASEKARAN K, KUMAR R T. Structural, spectral, thermodynamical, NLO,HOMO,LUMO and NBO analysis of fluconazole[J]. Spectrochim Acta Part A,2015,150:974-991.
[33] SUHASINI M,SAILATHA E,GUNASEKARAN S, et al. Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory[J]. J Mol Struct, 2015,1100:116-128.
[34] ZHAN Changguo, NICHOLS J A, DIXON D A. Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies[J].J Phys Chem:A, 2003,107(20):4184-4195.
[1] GAO Hui, FANG Jiangping, LIU Lijuan, LIU Xi. Relationship between Spatial Structure and Environment of Original Picea likiangensis var. linzhiensis Forest in Tibet [J]. Journal of Guangxi Normal University(Natural Science Edition), 2020, 38(5): 95-103.
[2] XIE Tingting, XIE Yao, NI Qingling. Synthesis, Characterization and Crystal Structures of Complexes ContainingOrganic Phosphine Gold Acetylene and Triazoles [J]. Journal of Guangxi Normal University(Natural Science Edition), 2020, 38(4): 92-99.
[3] ZHANG Mingyu,ZHAO Meng,CAI Fuhong,LIANG Yu,WANG Xinhong. Wave Power Prediction Based on Deep Learning [J]. Journal of Guangxi Normal University(Natural Science Edition), 2020, 38(3): 25-32.
[4] SHE Lianbing, GAO Yunlong. Backward-compact Dynamics for Non-autonomous Navier-Stokes Equations on Unbounded Domains [J]. Journal of Guangxi Normal University(Natural Science Edition), 2020, 38(1): 41-46.
[5] ZHANG Xiaoxiao, WANG Miaomiao, FENG Shuzhen, QIU Husen, GAI Shuangshuang, ZHAO Lei, HU Yajun, HE Xunyang, LU Zujun. Effects of Lithology and Vegetation Type on the Soil AM Fungi Community in Karst Region [J]. Journal of Guangxi Normal University(Natural Science Edition), 2019, 37(2): 158-167.
[6] LI Lihong, FANG Zhigang, ZHAO Zhenning, CHEN Lin, HAN Jianming, CUI Yuandong, MA Tianqi,JIANG Yuchen. Catalytic Properties of Cluster Ni3CoP in the Hydrogen Evolution Reaction [J]. Journal of Guangxi Normal University(Natural Science Edition), 2019, 37(1): 165-172.
[7] MENG Chunmei, LU Shiyin, LIANG Yonghong, MO Xiaomin, LI Weidong, HUANG Yuanjie, CHENG Xiaojing, SU Zhiheng, ZHENG Hua. Electron Microscopy Study on the Apoptosis and Autophagy of the Hepatic Stellate Cells Induced by Total Alkaloids [J]. Journal of Guangxi Normal University(Natural Science Edition), 2018, 36(3): 76-79.
[8] WANG Mengfei, HUANG Song. Spatial Linkage of Tourism Economy of Cities in West River Economic Belt in Guangxi, China [J]. Journal of Guangxi Normal University(Natural Science Edition), 2018, 36(3): 144-150.
[9] YUAN Weiqiang, SONG Shuxiang, CHENG Yang, ZHANG Yonggan. Design of Ultra-Wideband Microstrip Bandpass Filter [J]. Journal of Guangxi Normal University(Natural Science Edition), 2017, 35(4): 32-38.
[10] XU Shihao,FANG Zhigang,HAN Jianming,ZHAO Zhenning,CHEN Lin,LIU Qi. Bonding and Magnetic Properties of Cluster V3B2 [J]. Journal of Guangxi Normal University(Natural Science Edition), 2017, 35(3): 89-96.
[11] XIE Qiuli,TANG Yujuan, SU Houren, LI Guangwei, LI Liangbo,WEI Jiguang, HUANG Rongshao. Variation Microbial Biomass and Enzyme Activities in the RhizosphereSoil of the Different Plant Ages of Panax notoginseng [J]. Journal of Guangxi Normal University(Natural Science Edition), 2017, 35(3): 149-156.
[12] XIAO Fayuan,LI Haowei. A Routing Optimization Algorithm for Wireless Sensor Network Based on Fuzzy Theory [J]. Journal of Guangxi Normal University(Natural Science Edition), 2017, 35(1): 37-43.
[13] GE Lina, LIU Jinhui. Privacy Preserving Method Based on k-isomorphism and Local Randomization [J]. Journal of Guangxi Normal University(Natural Science Edition), 2016, 34(4): 1-8.
[14] HUANG Hengjie, GONG Xiaolong, WANG Gaocai. An Area Coverage Control Algorithm Based on Connected Dominating Set for Sensor Networks [J]. Journal of Guangxi Normal University(Natural Science Edition), 2016, 34(4): 19-25.
[15] WANG Jiaqin, DENG Guohe. Pricing of Interest Rate Derivatives Based on Affine Jump Diffusion Model [J]. Journal of Guangxi Normal University(Natural Science Edition), 2016, 34(3): 74-85.
Viewed
Full text


Abstract

Cited
  Shared   
  Discussed   
No Suggested Reading articles found!
Copyright © Journal of Guangxi Normal University(Natural Science Edition), All Rights Reserved.
Tel: 0773-5857325　E-mail: gxsdzkb@mailbox.gxnu.edu.cn
Powered by Beijing Magtech Co. Ltd