@article {1449,
	title = {Stability of the hydrogen-storage compound Li(6)Mg(NH)(4) from first principles},
	journal = {Physical Review B},
	volume = {83},
	number = {1},
	year = {2011},
	note = {<p>ISI Document Delivery No.: 713LLTimes Cited: 0Cited Reference Count: 20Cited References:      Mueller T, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.174307     Michel KJ, 2009, J PHYS CHEM C, V113, P14551     Ma Z, 2008, J APPL PHYS, V104, DOI 10.1063/1.3003067     Rijssenbeek J, 2008, J ALLOY COMPD, V454, P233, DOI 10.1016/j.jallcom.2006.12.008     Akbarzadeh AR, 2007, ADV MATER, V19, P3233     Wang Y, 2007, PHYS REV B, V76     Yang J, 2007, J ALLOY COMPD, V430, P334, DOI 10.1016/j.jallcom.2006.05.039     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     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Herbst JF, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.125120     Kojima Y, 2005, J ALLOY COMPD, V395, P236, DOI 10.1016/j.jallcom.2004.10.063     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     Hu YH, 2003, J PHYS CHEM A, V107, P9737, DOI 10.1021/jp036257b     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     MICELI G, ARXIV10091488Zhang, Feng Wang, Yan Chou, M. Y.US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-05ER46229]; Office of Science of the US Department of Energy[DE-AC02-05CH11231]This work is supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award 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 US Department of Energy under Contract No. DE-AC02-05CH11231.AMER PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Jan},
	pages = {4},
	type = {Article},
	abstract = {<p>It has been demonstrated that replacing Li(2)NH with the mixed imide Li(2)Mg(NH)(2) improves the reaction conditions for the hydrogen-storage system Li(2)NH + H(2) \&lt;-\&gt; LiNH(2) + LiH, at the expense of reducing the gravitational hydrogen capacity from 6.5\% to 5.6\%. In this article, we report from first-principles calculations a possible mixed imide Li(6)Mg(NH)(4) that has less Mg concentration and higher gravimetric capacity for hydrogen storage than Li(2)Mg(NH)(2). We find that Li(6)Mg(NH)(4) is thermodynamically more stable than the phase-separated mixture of Li(2)Mg(NH)(2) and Li(2)NH over a large temperature range. The reaction LiH + 1/4Mg(NH(2))(2) + 1/2LiNH(2) \&lt;-\&gt; 1/4Li(6)Mg(NH)(4) + H(2) can be completed via two steps and releases 6.0 wt \% hydrogen in total, at a temperature about 40 degrees C lower than that for the cycling between LiNH(2) and Li(2)NH.</p>
},
	keywords = {1ST-PRINCIPLES, AMIDE, H-2, LIH, LITHIUM IMIDE, N-H SYSTEM, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000286739400001},
	author = {Zhang, F. and Wang, Y. and Chou, M. Y.}
}
