Theoretical investigation of intermediate phases between Li(2)NH and LiNH(2)

Citation:
Zhang, F, Wang Y, Chou MY.  2010.  Theoretical investigation of intermediate phases between Li(2)NH and LiNH(2), Sep. Physical Review B. 82:6., Number 9

Abstract:

Lithium imide (Li2NH) has been considered as a promising medium for hydrogen storage with the following reaction: LiNH(2)+LiH <-> Li(2)NH+H(2). All possible phases involved in the reaction need to be fully characterized in order to understand the right pathway connecting the two end compounds LiNH(2) and Li(2)NH and to further improve its reaction condition to meet the requirements of practical applications. We study from first-principles calculations the possible intermediate compounds Li(2-x)NH(1+x) between Li(2)NH and LiNH(2). Based on the energetics results, possible intermediate phases are identified for 0

Notes:

ISI Document Delivery No.: 652KETimes Cited: 1Cited Reference Count: 23Cited References: Crivello JC, 2010, PHYS REV B, V81 Rijssenbeek J, 2008, J ALLOY COMPD, V454, P233, DOI 10.1016/j.jallcom.2006.12.008 Shaw LL, 2008, J POWER SOURCES, V177, P500, DOI 10.1016/j.jpowsour.2007.11.029 HECTOR LG, 2008, J PHYS CONDENS MATT, V20, DOI 10.1088/0953-8984/20/6/064229 Wang Y, 2007, PHYS REV B, V76 David WIF, 2007, J AM CHEM SOC, V129, P1594, DOI 10.1021/ja066016s Mueller T, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.134104 Balogh MP, 2006, J ALLOY COMPD, V420, P326, DOI 10.1016/j.jallcom.2005.11.018 Magyari-Kope B, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.220101 Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046 Zhang CJ, 2005, J PHYS CHEM B, V109, P22089, DOI 10.1021/jp054961h Herbst JF, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.125120 Noritake T, 2005, J ALLOY COMPD, V393, P264, DOI 10.1016/j.jallcom.2004.09.063 Ohoyama K, 2005, J PHYS SOC JPN, V74, P483, DOI 10.1143/JPSJ.74.483 Leng HY, 2004, J PHYS CHEM B, V108, P8763, DOI 10.1021/jp048002j Ichikawa T, 2004, J PHYS CHEM B, V108, P7887, DOI 10.1021/jp049968y Chen P, 2003, J PHYS CHEM B, V107, P10967, DOI 10.1021/jp034149j Chen P, 2002, NATURE, V420, P302, DOI 10.1038/nature01210 Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892 MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188Zhang, Feng Wang, Yan Chou, M. Y.U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-05ER46229]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-05ER46229. This research uses resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.AMER PHYSICAL SOCCOLLEGE PK

Website