@article {1443,
	title = {Theoretical investigation of intermediate phases between Li(2)NH and LiNH(2)},
	journal = {Physical Review B},
	volume = {82},
	number = {9},
	year = {2010},
	note = {<p>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</p>
},
	month = {Sep},
	pages = {6},
	type = {Article},
	abstract = {<p>Lithium imide (Li2NH) has been considered as a promising medium for hydrogen storage with the following reaction: LiNH(2)+LiH \&lt;-\&gt; 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</p>
},
	keywords = {AMIDE, crystal-structure, DIFFRACTION, HYDRIDE, HYDROGEN STORAGE-SYSTEM, IMIDE, MECHANISM, REACTION PATHWAY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000282004500003},
	author = {Zhang, F. and Wang, Y. and Chou, M. Y.}
}
