Hummelshøj J S, Landis D D, Voss J, Jiang T, Tekin A, Bork N, Dułak M, Mortensen J J, Adamska L, Andersin J, Baran J D, Barmparis G D, Bell F, Bezanilla A L, Bjork J, Björketun M E, Bleken F, Buchter F, Bürkle M, Burton P D, Buus B B, Calborean A, Calle-Vallejo F, Casolo S, Chandler B D, Chi D H, Czekaj I, Datta S, Datye A, DeLaRiva A, Despoja V, Dobrin S, Engelund M, Ferrighi L, Frondelius P, Fu Q, Fuentes A, Fürst J, García-Fuente A, Gavnholt J, Goeke R, Gudmundsdottir S, Hammond K D, Hansen H A, Hibbitts D, Hobi E, Howalt J G, Hruby S L, Huth A, Isaeva L, Jelic J, Jensen I J T, Kacprzak K A, Kelkkanen A, Kelsey D, Kesanakurthi D S, Kleis J, Klüpfel P J, Konstantinov I, Korytar R, Koskinen P, Krishna C, Kunkes E, Larsen A H, Lastra J M G, Lin H, Lopez-Acevedo O, Mantega M, Martínez J I, Mesa I N, Mowbray D J, Mýrdal J S G, Natanzon Y, Nistor A, Olsen T, Park H, Pedroza L S, Petzold V, Plaisance C, Rasmussen J A, Ren H, Rizzi M, Ronco A S, Rostgaard C, Saadi S, Salguero L A, Santos E J G, Schoenhalz A L, Shen J, Smedemand M, Stausholm-Møller O J, Stibius M, Strange M, Su H B, Temel B, Toftelund A, Tripkovic V, Vanin M, Viswanathan V, Vojvodic A, Wang S, Wellendorff J, Thygesen K S, Rossmeisl J, Bligaard T, Jacobsen K W, Nørskov J K, Vegge T
The 2008 CAMD Summer School in Electronic Structure Theory and Materials Design, Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892.
We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M(1)); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M(2)) plus two to five (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(2-5), using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M(1)(Al/Mn/Fe)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.
我们基于密度泛函理论开展了一项关于三元金属硼氢化物用于可逆储氢的计算筛选研究。我们研究了含有1个碱金属原子（Li、Na或K，记为M(1)）以及1个碱金属、碱土金属或3d/4d过渡金属原子（M(2)）再加上两到五个(BH₄)⁻基团（即M(1)M(2)(BH₄)₂₋₅）的合金的稳定性和分解情况，采用了多种具有三角、四面体、八面体以及金属硼氢化物络合物自由配位的模型结构。在超过700个研究结构中，约20个被预测能形成具有有望的分解能的潜在稳定合金。发现M(1)(Al/Mn/Fe)(BH₄)₄、(Li/Na)Zn(BH₄)₃和(Na/K)(Ni/Co)(BH₄)₃合金最具前景，其次是选定的M(1)(Nb/Rh)(BH₄)₄合金。
