@article {1421,
	title = {First-principles study of cation and hydrogen arrangements in the Li-Mg-N-H hydrogen storage system},
	journal = {Physical Review B},
	volume = {76},
	number = {1},
	year = {2007},
	note = {<p>ISI Document Delivery No.: 196MYTimes Cited: 15Cited Reference Count: 24Cited References:      Leng H, 2006, J PHYS CHEM B, V110, P12964, DOI 10.1021/jp061120h     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Xiong ZT, 2005, J ALLOY COMPD, V398, P235, DOI 10.1016/j.jallcom.2005.02.010     LUO W, 2005, J ALLOY COMPD, V302, P36     Nakamori Y, 2005, APPL PHYS A-MATER, V80, P1, DOI 10.1007/s00339-004-3002-6     Luo WF, 2004, J ALLOY COMPD, V381, P284, DOI 10.1016/j.jallcom.2004.03.119     Xiong ZT, 2004, ADV MATER, V16, P1522, DOI 10.1002/adma.200400571     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     Ichikawa T, 2004, J ALLOY COMPD, V365, P271, DOI 10.1016/S0925-8388(03)00637-6     KOHN W, 2004, J ALLOY COMPD, V365, P271     Hu YH, 2003, J PHYS CHEM A, V107, P9737, DOI 10.1021/jp036257b     Chen P, 2002, NATURE, V420, P302, DOI 10.1038/nature01210     Haines J, 2001, PHYS REV B, V64, DOI 10.1103/PhysRevB.64.134110     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     Kraus W, 1996, J APPL CRYSTALLOGR, V29, P301, DOI 10.1107/S0021889895014920     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     FELSTEINER J, 1981, PHYS REV B, V23, P5156, DOI 10.1103/PhysRevB.23.5156     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     NAGIB M, 1973, ATOMKERNENERG/KERNT, V21, P275     RIJSSENBEEK J, IN PRESS J ALLOYS CO     SORBY M, IN PRESS J ALLOYS COWang, Yan Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Jul},
	pages = {6},
	type = {Article},
	abstract = {<p>Recently it was discovered that a total of 5.6 wt. \% H-2 could be released from the 1:2 mixture of lithium amide and magnesium hydride at temperatures as low as 150 degrees C. With a reaction enthalpy of 44 KJ/mol H-2, this system has high potential for on-board hydrogen storage applications. The fully desorbed product is believed to be a mixed lithium and magnesium imide Li2Mg(NH)(2). In this work, the crystal structure of this mixed imide is studied from total-energy density-functional calculations. Based on a recent experimentally established space group, possible ordered configurations are examined. Important local orderings are identified for the experimentally observed disordered phase at room temperature. These unique local arrangements are also connected with the observed structural transitions above room temperature. In addition, the local ordering in Mg(NH2)(2) is analyzed. The similarity and difference of local arrangements among hydrogen, cations, and vacancies are discussed for the three amide (imide) systems: LiNH2, Mg(NH2)(2), and Li2Mg(NH)(2). The identification of the cation and hydrogen local orderings are expected to facilitate the design of new mixed imides and amides as hydrogen storage materials with desired physical properties.</p>
},
	keywords = {H-2, IMIDES, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000248487900039},
	author = {Wang, Y. and Chou, M. Y.}
}
