Transition metal alloying effects on chemical bonding in TiH2
作者： R Yang , Y.M Wang , Y Zhao , L.B Wang , H.Q Ye
DOI: 10.1016/S1359-6454(01)00317-2
关键词:
摘要: By use of the linear-combination-of-atomic-orbital (LCAO) method for a cluster model, we study alloying effect on chemical bonding in TiH2 systems. In order to verify that model is suitable describing crystal behavior. electronic structures pure dihydrides. such as ScH2, TiH2, VH2, YH2, ZrH2 and NbH2 are calculated. Good agreement variant trend metal-hydrogen interaction with enthalpy formation each dihydride found, ionic covalent contributions evaluated quantitatively reference judging their alloyed TiH2. The somewhat weaker than interaction. It found hydrogen makes stronger bond hydride forming elements non-forming rather if there exist Ti atoms neighborhood This can be understood by orbital analysis. energy interval overlap between metal discussed qualitatively. (C) 2002 Acta Materialia Inc. Published Elsevier Science Ltd. All rights reserved.
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S. L. Belousov, Quantum Theory of Molecules and Solids ,(1951)
George G. Libowitz, The solid-state chemistry of binary metal hydrides ,(1965)
V. L. Moruzzi, A. R. Williams, James F. Janak, Calculated electronic properties of metals ,(1978)
R. Griessen, A. Driessen, Heat of formation and band structure of binary and ternary metal hydrides Physical Review B. ,vol. 30, pp. 4372- 4381 ,(1984) , 10.1103/PHYSREVB.30.4372
H Yukawa, T Matsumura, M Morinaga, Chemical bond state and hydride stability of hydrogen storage alloys Journal of Alloys and Compounds. ,vol. 293, pp. 227- 230 ,(1999) , 10.1016/S0925-8388(99)00424-7
Ewald Veleckis, Russell Keith Edwards, THERMODYNAMIC PROPERTIES IN THE SYSTEMS VANADIUM--HYDROGEN, NIOBIUM-- HYDROGEN, AND TANTALUM--HYDROGEN. The Journal of Physical Chemistry. ,vol. 75, pp. 683- 692 ,(1969) , 10.1021/J100723A033
J. Hauck, H.J. Schenk, The coordination of hydrogen in transition metal hydrides Journal of The Less Common Metals. ,vol. 51, pp. 251- 258 ,(1977) , 10.1016/0022-5088(77)90086-8
Joseph C. McGuire, Charles P. Kempter, Preparation and Properties of Scandium Dihydride The Journal of Chemical Physics. ,vol. 33, pp. 1584- 1585 ,(1960) , 10.1063/1.1731452
P. Jena, B.K. Rao, S.N. Khanna, Energetics and electronic structure of hydrogenated clusters Journal of The Less Common Metals. ,vol. 172, pp. 387- 394 ,(1991) , 10.1016/0022-5088(91)90471-F
Timothy Hughbanks, Roald Hoffmann, CHAINS OF TRANS‐EDGE‐SHARING MOLYBDENUM OCTAHEDRA: METAL‐METAL BONDING IN EXTENDED SYSTEMS ChemInform. ,vol. 14, pp. 3528- 3537 ,(1983) , 10.1021/JA00349A027