메뉴 건너뛰기




Volumn 40, Issue 18, 2015, Pages 6128-6136

A first principles study of hydrogen storage on lithium decorated two dimensional carbon allotropes

Author keywords

Carbon allotropes; Density functional theory; Graphyne; Hydrogen storage; Physisorption

Indexed keywords

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; GRAPHENE; LITHIUM; LITHIUM ALLOYS; PHYSISORPTION; VAN DER WAALS FORCES;

EID: 84934439555     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2015.03.038     Document Type: Article
Times cited : (62)

References (32)
  • 1
    • 33846368468 scopus 로고    scopus 로고
    • The u.S. Department of energy's national hydrogen storage project: Progress towards meeting hydrogen-powered vehicle requirements
    • Proceedings of the Korea Conference on Innovative Science and Technology (KCIST-2005): Frontiers in Hydrogen Storage Materials and Technology
    • Satyapal Sunita, Petrovic John, Read Carole, Thomas George, Ordaz Grace. The u.s. department of energy's national hydrogen storage project: Progress towards meeting hydrogen-powered vehicle requirements. Catal Today 2007;120(34):246-56. Proceedings of the Korea Conference on Innovative Science and Technology (KCIST-2005): Frontiers in Hydrogen Storage Materials and Technology.
    • (2007) Catal Today , vol.120 , Issue.34 , pp. 246-256
    • Satyapal, S.1    Petrovic, J.2    Read, C.3    Thomas, G.4    Ordaz, G.5
  • 2
    • 77956519560 scopus 로고    scopus 로고
    • Office of Energy Efficiency Us Department of Energy, the FreedomCAR Renewable Energy, and Fuel Partnership, Department of Energy; SEPT
    • Office of Energy Efficiency Us Department of Energy, the FreedomCAR Renewable Energy, and Fuel Partnership. Targets for onboard hydrogen storage systems for light-duty vehicles. Department of Energy; SEPT 2009. p. 1-22.
    • (2009) Targets for Onboard Hydrogen Storage Systems for Light-duty Vehicles. , pp. 1-22
  • 4
    • 75949125634 scopus 로고    scopus 로고
    • Solid-state materials and methods for hydrogen storage: A critical review
    • PT: J; TC: 14; UT: WOS 000275131500002
    • Lim Kean L, Kazemian Hossein, Yaakob Zahira, Daud Wan RW. Solid-state materials and methods for hydrogen storage: a critical review. Chem Eng Technol FEB 2010;33(2):213-26. PT: J; TC: 14; UT: WOS:000275131500002.
    • (2010) Chem Eng Technol FEB , vol.33 , Issue.2 , pp. 213-226
    • Lim Kean, L.1    Hossein, K.2    Zahira, Y.3    Daud Wan, R.W.4
  • 5
    • 84883214158 scopus 로고    scopus 로고
    • Theoretical limits of hydrogen storage in metalorganic frameworks: Opportunities and trade-offs
    • Goldsmith Jacob, Wong-Foy Antek G, Cafarella Michael J, Siegel Donald J. Theoretical limits of hydrogen storage in metalorganic frameworks: opportunities and trade-offs. Chem Mater 2013;25(16):3373-82.
    • (2013) Chem Mater , vol.25 , Issue.16 , pp. 3373-3382
    • Jacob, G.1    Wong-Foy Antek, G.2    Cafarella Michael, J.3    Siegel Donald, J.4
  • 6
    • 70449530749 scopus 로고    scopus 로고
    • Hydrogen storage in carbon nanotubes revisited
    • Liu Chang, Chen Yong, Wu Cheng-Zhang, Xu Shi-Tao, Cheng Hui-Ming. Hydrogen storage in carbon nanotubes revisited. Carbon 2010;48(2):452-5.
    • (2010) Carbon , vol.48 , Issue.2 , pp. 452-455
    • Liu, C.1    Chen, Y.2    Wu, C.-Z.3    Xu, S.-T.4    Hui-Ming, C.5
  • 7
    • 65449159458 scopus 로고    scopus 로고
    • First-principles study of hydrogen storage over ni and rh doped {BN} sheets
    • Venkataramanan Natarajan Sathiyamoorthy, Khazaei Mohammad, Sahara Ryoji, Mizuseki Hiroshi, Kawazoe Yoshiyuki. First-principles study of hydrogen storage over ni and rh doped {BN} sheets. Chem Phys 2009;359(13):173-8.
    • (2009) Chem Phys , vol.359 , Issue.13 , pp. 173-178
    • Venkataramanan, N.S.1    Khazaei, M.2    Sahara, R.3    Mizuseki, H.4    Kawazoe, Y.5
  • 8
    • 84555174859 scopus 로고    scopus 로고
    • Theoretical investigation on the alkali-metal doped {BN} fullerene as a material for hydrogen storage
    • Venkataramanan Natarajan Sathiyamoorthy, Belosludov Rodion Vladimirovich, Note Ryunosuke, Sahara Ryoji, Mizuseki Hiroshi, Kawazoe Yoshiyuki. Theoretical investigation on the alkali-metal doped {BN} fullerene as a material for hydrogen storage. Chem Phys 2010;377(13):54-9.
    • (2010) Chem Phys , vol.377 , Issue.13 , pp. 54-59
    • Venkataramanan, N.S.1    Belosludov, R.V.2    Note, R.3    Sahara, R.4    Mizuseki, H.5    Kawazoe, Y.6
  • 9
    • 84887352681 scopus 로고    scopus 로고
    • Hydrogen storage in graphene-based materials: Efforts towards enhanced hydrogen absorption
    • Spyrou Konstantinos, Gournis Dimitrios, Rudolf Petra. Hydrogen storage in graphene-based materials: efforts towards enhanced hydrogen absorption. ECS J Solid State Sci Technol 2013;2(10):M3160-9.
    • (2013) ECS J Solid State Sci Technol , vol.2 , Issue.10 , pp. M3160-M3169
    • Konstantinos, S.1    Dimitrios, G.2    Petra, R.3
  • 11
    • 84884269580 scopus 로고    scopus 로고
    • Intrinsic electronic and transport properties of graphyne sheets and nanoribbons
    • Wu Wenzhi, Guo Wanlin, Zeng Xiao Cheng. Intrinsic electronic and transport properties of graphyne sheets and nanoribbons. Nanoscale 2013;5:9264-76.
    • (2013) Nanoscale , vol.5 , pp. 9264-9276
    • Wenzhi, W.1    Wanlin, G.2    Xiao Cheng, Z.3
  • 12
    • 84858147943 scopus 로고    scopus 로고
    • Graphyne and graphdiyne: Promising materials for nanoelectronics and energy storage applications
    • Srinivasu K, Ghosh Swapan K. Graphyne and graphdiyne: promising materials for nanoelectronics and energy storage applications. J Phys Chem C 2012;116(9):5951-6.
    • (2012) J Phys Chem C , vol.116 , Issue.9 , pp. 5951-5956
    • Srinivasu, K.1    Ghosh, S.K.2
  • 13
    • 80054930731 scopus 로고    scopus 로고
    • Graphdiyne: A versatile nanomaterial for electronics and hydrogen purification
    • Jiao Yan, Du Aijun, Hankel Marlies, Zhu Zhonghua, Rudolph Victor, Smith Sean C. Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chem Commun 2011;47:11843-5.
    • (2011) Chem Commun , vol.47 , pp. 11843-11845
    • Jiao, J.1    Aijun, D.2    Marlies, H.3    Zhonghua, Z.4    Victor, R.5    Smith, S.C.6
  • 14
    • 84868343339 scopus 로고    scopus 로고
    • Ultra-high hydrogen storage capacity of li-decorated graphyne: A first-principles prediction
    • OCT 17
    • Zhang Hongyu, Zhao Mingwen, Bu Hongxia, He Xiujie, Zhang Meng, Zhao Lixia, et al. Ultra-high hydrogen storage capacity of li-decorated graphyne: a first-principles prediction. J Appl Phys OCT 17 2012;112. 08435-084310.
    • (2012) J Appl Phys , vol.112 , pp. 08435-084310
    • Zhang, H.1    Zhao, M.2    Bu, H.3    He, X.4    Zhang, M.5    Zhao, L.6
  • 15
    • 84879955456 scopus 로고    scopus 로고
    • Two-dimensional carbon allotropes from graphene to graphyne
    • Lu H, Li SD. Two-dimensional carbon allotropes from graphene to graphyne. J Mater Chem C JAN 2013;1:3677-80.
    • (2013) J Mater Chem C JAN , vol.1 , pp. 3677-3680
    • Lu, H.1    Li, S.D.2
  • 16
    • 84879927008 scopus 로고    scopus 로고
    • Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene units
    • Song Qi, Wang Bing, Deng Ke, Feng Xinliang, Wagner Manfred, Gale Julian D, et al. Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene units. J Mater Chem C 2013;1:38-41.
    • (2013) J Mater Chem C , vol.1 , pp. 38-41
    • Qi, S.1    Wang, B.2    Deng, K.3    Feng, X.4    Wagner, M.5    Gale, J.D.6
  • 17
    • 84862792437 scopus 로고    scopus 로고
    • Calcium-decorated graphene for hydrogen storage: A van der waals density functional study
    • Wang V, Mizuseki H, He HP, Chen G, Zhang SL, Kawazoe Y. Calcium-decorated graphene for hydrogen storage: a van der waals density functional study. Comput Mater Sci APR 2012;55:180-5.
    • (2012) Comput Mater Sci APR , vol.55 , pp. 180-185
    • Wang, V.1    Mizuseki, H.2    He, H.P.3    Chen, G.4    Zhang, S.L.5    Kawazoe, Y.6
  • 18
    • 84904785212 scopus 로고    scopus 로고
    • First-principles study of high-capacity hydrogen storage on graphene with li atoms
    • Zhou Weiwei, Zhou Jingjing, Shen Jingqin, Oujang Chuying, Shi Siqi. First-principles study of high-capacity hydrogen storage on graphene with li atoms. J Phys Chem Solids 2012;73:245-51.
    • (2012) J Phys Chem Solids , vol.73 , pp. 245-251
    • Zhou, W.1    Zhou, J.2    Shen, J.3    Oujang, C.4    Shi, S.5
  • 20
    • 84859022855 scopus 로고    scopus 로고
    • Molecular adsorption on metal surfaces with van der waals density functionals
    • Li Guo, Tamblyn Isaac, Cooper Valentino R, Gao Hong-Jun, Neaton Jeffrey B. Molecular adsorption on metal surfaces with van der waals density functionals. Phys Rev B Mar 2012;85:121409.
    • (2012) Phys Rev B Mar , vol.85 , pp. 121409
    • Li, G.1    Tamblyn, I.2    Cooper, V.R.3    Gao, H.-J.4    Neaton, J.B.5
  • 21
    • 70349568754 scopus 로고    scopus 로고
    • Quantum espresso: A modular and opensource software project for quantum simulations of materials
    • Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, et al. Quantum espresso: a modular and opensource software project for quantum simulations of materials. J Phys Condens Matter 2009;21:395502.
    • (2009) J Phys Condens Matter , vol.21 , pp. 395502
    • Giannozzi, P.1    Baroni, S.2    Bonini, N.3    Calandra, M.4    Car, R.5    Cavazzoni, C.6
  • 22
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Jun
    • Perdew John P, Wang Yue. Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B Jun 1992;45:13244-9.
    • (1992) Phys Rev B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 23
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996;77(18):3865-8.
    • (1996) Phys Rev Lett , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 25
    • 1842816907 scopus 로고
    • Special points for brillouin-zone integrations
    • Monkhorst HJ, Pack JD. Special points for brillouin-zone integrations. Phys Rev B 1976;13(12):5188-92.
    • (1976) Phys Rev B , vol.13 , Issue.12 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 26
    • 0000720337 scopus 로고
    • High-precision sampling for brillouin-zone integration in metals
    • AUG
    • Methfessel M, Paxton AT. High-precision sampling for brillouin-zone integration in metals. Phys Rev B AUG 1989;40:3616-21.
    • (1989) Phys Rev B , vol.40 , pp. 3616-3621
    • Methfessel, M.1    Paxton, A.T.2
  • 27
    • 71949129631 scopus 로고    scopus 로고
    • Gas adsorption on graphene doped with b, n, al, and s: A theoretical study
    • Dai Jiayu, Yuan Jianmin, Giannozzi Paolo. Gas adsorption on graphene doped with b, n, al, and s: a theoretical study. Appl Phys Lett 2009;95(23):232105.
    • (2009) Appl Phys Lett , vol.95 , Issue.23 , pp. 232105
    • Dai, J.1    Yuan, J.2    Giannozzi, P.3
  • 28
    • 84897925895 scopus 로고    scopus 로고
    • Defect engineering of graphene for effective hydrogen storage
    • Yadav Shwetank, Zhu Zhihui, Singh Chandra Veer. Defect engineering of graphene for effective hydrogen storage. Int J Hydrogen Energy 2014;39(10):4981-95.
    • (2014) Int J Hydrogen Energy , vol.39 , Issue.10 , pp. 4981-4995
    • Yadav, S.1    Zhu, Z.2    Singh, C.V.3
  • 29
    • 77953211216 scopus 로고    scopus 로고
    • Transition-metal decoration enhanced room-temperature hydrogen storage in a defect-modulated graphene sheet
    • Bhattacharya A, Bhattacharya S, Majumder C, Das GP. Transition-metal decoration enhanced room-temperature hydrogen storage in a defect-modulated graphene sheet. J Phys Chem C 2010;114(22):10297-301.
    • (2010) J Phys Chem C , vol.114 , Issue.22 , pp. 10297-10301
    • Bhattacharya, A.1    Bhattacharya, S.2    Majumder, C.3    Das, G.P.4
  • 30
    • 84877900276 scopus 로고    scopus 로고
    • Analysis of van der waals density functional components: Binding and corrugation of benzene and c60 on boron nitride and graphene
    • Berland Kristian, Hyldgaard Per. Analysis of van der waals density functional components: binding and corrugation of benzene and c60 on boron nitride and graphene. Phys Rev B May 2013;87:205421.
    • (2013) Phys Rev B May , vol.87 , pp. 205421
    • Berland, K.1    Hyldgaard, P.2
  • 31
    • 84902436884 scopus 로고    scopus 로고
    • A van der waals DFT comparison of metal decorated graphene systems for hydrogen adsorption
    • Wong Jasmine, Yadav Shwetank, Tam Jasmine, Singh Chandra Veer. A van der waals dft comparison of metal decorated graphene systems for hydrogen adsorption. J Appl Phys 2014;115(23).
    • (2014) J Appl Phys , vol.115 , Issue.23
    • Wong, J.1    Yadav, S.2    Tam, J.3    Singh, C.V.4
  • 32
    • 79952426683 scopus 로고    scopus 로고
    • Scinet: Lessons learned from building a power-efficient top-20 system and data centre
    • Loken Chris, Gruner Daniel, Groer Leslie, Peltier Richard, Bunn Neil, Craig Michael, et al. Scinet: lessons learned from building a power-efficient top-20 system and data centre. J Phys Conf Ser 2010;256:012026.
    • (2010) J Phys Conf ser , vol.256 , pp. 012026
    • Loken, C.1    Gruner, D.2    Groer, L.3    Peltier, R.4    Bunn, N.5    Craig, M.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.