Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study

Journal of Molecular Structure: THEOCHEM - Tập 901 - Trang 103-109 - 2009
Xi Mao Li1, Wei Quan Tian1, Xu-Ri Huang1, Chia-Chung Sun1, Lei Jiang2
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 2, Liutiao Road, Chaoyang District, Changchun, Jilin Province 130023, PR China
2Center of Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, PR China

Tài liệu tham khảo

Schlapbach, 2001, Nature, 414, 353, 10.1038/35104634 The van’t Hoff equation, describing the equilibrium pressure (P) of gas adsorption at temperature (T), is given as lnp=−ΔH/kBT+ΔS/R, where ΔH is the heat of adsorption, kB is Boltzmann constant, ΔS is the change in entropy, and R is the gas constant. The equation is obtained by equating the free energies of adsorbed hydrogen and hydrogen in gas phase. Iijima, 1991, Nature, 354, 56, 10.1038/354056a0 Golberg, 2007, Adv. Mater., 19, 2413, 10.1002/adma.200700179 Rubio, 1994, Phys. Rev. B, 49, 5081, 10.1103/PhysRevB.49.5081 Chopra, 1995, Science, 269, 966, 10.1126/science.269.5226.966 Blase, 1994, Europhys. Lett., 28, 335, 10.1209/0295-5075/28/5/007 Loiseau, 1996, Phys. Rev. Lett., 76, 4737, 10.1103/PhysRevLett.76.4737 Bengu, 2001, Phys. Rev. Lett., 86, 2385, 10.1103/PhysRevLett.86.2385 Nirmala, 2007, J. Mol. Struct. (THEOCHEM), 817, 137, 10.1016/j.theochem.2007.04.033 Chen, 2004, Appl. Phys. A—Mater., 78, 989, 10.1007/s00339-003-2419-7 Ma, 2002, J. Am. Chem. Soc., 124, 7672, 10.1021/ja026030e Jhi, 2004, Phys. Rev. B, 69, 245407, 10.1103/PhysRevB.69.245407 Mpourmpakis, 2007, Catal. Today, 120, 341, 10.1016/j.cattod.2006.09.023 Zhou, 2006, J. Phys. Chem. B, 110, 13363, 10.1021/jp0622740 Tang, 2002, J. Am. Chem. Soc., 124, 14550, 10.1021/ja028051e Chen, 2005, J. Phys. Chem. B, 109, 11525, 10.1021/jp050105u Hu, 2007, J. Chem. Phys., 127, 164718, 10.1063/1.2786988 Wu, 2006, J. Chem. Phys., 124, 054706, 10.1063/1.2162897 Shevlin, 2007, Phys. Rev. B, 76, 024104, 10.1103/PhysRevB.76.024104 Terao, 2008, Physica E, 40, 2551, 10.1016/j.physe.2007.10.014 Baierle, 2006, Phys. Chem. B, 110, 21184, 10.1021/jp061587s Li, 2006, Phys. Lett. A, 357, 369, 10.1016/j.physleta.2006.04.100 Durgun, 2007, Phys. Rev. B, 76, 073413, 10.1103/PhysRevB.76.073413 Wu, 2006, J. Chem. Phys., 125, 044704, 10.1063/1.2210933 Nirmala, 2006, J. Mol. Struct. (THEOCHEM), 758, 9, 10.1016/j.theochem.2005.05.033 Seayad, 2004, Adv. Mater., 16, 765, 10.1002/adma.200306557 Mastrorilli, 2004, Eur. J. Org. Chem., 1234, 10.1002/ejic.200300428 Houlis, 1998, J. Am. Chem. Soc., 120, 11020, 10.1021/ja9820487 Ehlers, 1996, Organometallics, 15, 105, 10.1021/om950697a Puga, 1991, Inorg. Chem., 30, 2479, 10.1021/ic00011a006 Bender, 1984, Inorg. Chem., 23, 4489, 10.1021/ic00194a018 Lueking, 2004, Appl. Catal. A: Gen., 265, 259, 10.1016/j.apcata.2004.01.019 Lueking, 2004, Langmuir, 20, 714, 10.1021/la0349875 Perdew, 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Hay, 1985, J. Chem. Phys., 82, 299, 10.1063/1.448975 Dunning, 1976 E. D. Glendening, A. E. Carpenter, F. Weinhold, NBO, Version 3.1, 1995. Reed, 1988, Chem. Rev., 88, 899, 10.1021/cr00088a005 A. Tenderholt, PyMOlyze, Version 1.1, 2005. M.J. Frisch et al., Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003. Tian, 2006, Phys. Chem. Chem. Phys., 8, 3528, 10.1039/b604032m Yeung, 2007, J. Comput. Theor. Nanosp., 4, 1108, 10.1166/jctn.2007.2386 Yeung, 2008, J. Phys. Chem. C, 112, 7401, 10.1021/jp0753981 Gou, 2007, Phys. Rev. B, 76, 155414, 10.1103/PhysRevB.76.155414 Kubas, 2001 Niu, 1992, Phys. Rev. Lett., 68, 2277, 10.1103/PhysRevLett.68.2277 Chen, 2007, J. Phys. Chem. C, 111, 5514, 10.1021/jp070181s Kiran, 2006, J. Chem. Phys., 124, 224703, 10.1063/1.2202320