Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
Jens S. Hummelshøj(Technical University of Denmark), David D. Landis(Technical University of Denmark), Johannes Voss(Technical University of Denmark), Tao Jiang(Technical University of Denmark), Adem Tekin(Technical University of Denmark), N. Bork(Technical University of Denmark), Marcin Dułak(Technical University of Denmark), Jens Jørgen Mortensen(Technical University of Denmark), Lyudmyla Adamska(Technical University of Denmark), Jenni Andersin(Technical University of Denmark), Jakub D. Baran(Technical University of Denmark), Georgios D. Barmparis(Technical University of Denmark), F. Bell(Technical University of Denmark), A. L. Bezanilla(Technical University of Denmark), Jonas Björk(Technical University of Denmark), Maårten Björketun(Technical University of Denmark), Francesca L. Bleken(Technical University of Denmark), F. Buchter(Technical University of Denmark), Marius Bürkle(Technical University of Denmark), P.D. Burton(Technical University of Denmark), B. B. Buus(Technical University of Denmark), Adrian Calboréan(Technical University of Denmark), Federico Calle‐Vallejo(Technical University of Denmark), Simone Casolo(Technical University of Denmark), Bert D. Chandler(Technical University of Denmark), D. H.(Technical University of Denmark), Izabela Czekaj(Technical University of Denmark), Soumendu Datta(Technical University of Denmark), Abhaya K. Datye(Technical University of Denmark), Andrew DeLaRiva(Technical University of Denmark), Vito Despoja(Technical University of Denmark), Sergey Dobrin(Technical University of Denmark), Mads Engelund(Technical University of Denmark), Lara Ferrighi(Technical University of Denmark), Pentti Frondelius(Technical University of Denmark), Qiang Fu(Technical University of Denmark), Antonio F. Fuentes(Technical University of Denmark), Jacob Furst(Technical University of Denmark), Amador García‐Fuente(Technical University of Denmark), Jeppe Gavnholt(Technical University of Denmark), Ronald S. Goeke(Technical University of Denmark), Sigríður Guðmundsdóttir(Technical University of Denmark), Karl D. Hammond(Technical University of Denmark), Heine Anton Hansen(Technical University of Denmark), David Hibbitts(Technical University of Denmark), Edwin Hobi(Technical University of Denmark), Jakob G. Howalt(Technical University of Denmark), Sarah L. Hruby(Technical University of Denmark), A. Huth(Technical University of Denmark), Leyla Isaeva(Technical University of Denmark), Jelena Jelic(Technical University of Denmark), I. J. T. Jensen(Technical University of Denmark), Katarzyna A. Kacprzak(Technical University of Denmark), André K. Kelkkanen(Technical University of Denmark), Donald R. Kelsey(Technical University of Denmark), D. S. Kesanakurthi(Technical University of Denmark), Jesper Kleis(Technical University of Denmark), P. Klüpfel(Technical University of Denmark), Ivan A. Konstantinov(Technical University of Denmark), Richard Korytár(Technical University of Denmark), Pekka Koskinen(Technical University of Denmark), Ch. Rama Krishna(Technical University of Denmark), Edward L. Kunkes(Technical University of Denmark), Ask Hjorth Larsen(Technical University of Denmark), J. M. Garcı́a-Lastra(Technical University of Denmark), Huaijun Lin(Technical University of Denmark), Olga Lopez‐Acevedo(Technical University of Denmark), M. Mantega(Technical University of Denmark), José I. Martínez(Technical University of Denmark), I. N. Mesa(Technical University of Denmark), D. J. Mowbray(Technical University of Denmark), Jón Steinar Garðarsson Mýrdal(Technical University of Denmark), Yuriy Natanzon(Technical University of Denmark), Alexandra Nistor(Technical University of Denmark), Thomas Olsen(Technical University of Denmark), Heesoo Park(Technical University of Denmark), Luana S. Pedroza(Technical University of Denmark), Vivien Petzold(Technical University of Denmark), Craig Plaisance(Technical University of Denmark), Jakob Arendt Rasmussen(Technical University of Denmark), Hai‐Tao Ren(Technical University of Denmark), Michele Rizzi(Technical University of Denmark), A. S. Ronco(Technical University of Denmark), C. Rostgaard(Technical University of Denmark), Souheil Saadi(Technical University of Denmark), L. A. Salguero(Technical University of Denmark), E. J. G. Santos(Technical University of Denmark), Aline L. Schoenhalz(Technical University of Denmark), Juan Shen(Technical University of Denmark), M. Smedemand(Technical University of Denmark), O. J. Stausholm-Møller(Technical University of Denmark), M. Stibius(Technical University of Denmark), Mikkel Strange(Technical University of Denmark), Haibin Su(Technical University of Denmark), Burcin Temel(Technical University of Denmark), Anja Toftelund(Technical University of Denmark), Vladimir Tripković(Technical University of Denmark), Marco Vanin(Technical University of Denmark), Venkatasubramanian Viswanathan(Technical University of Denmark), Aleksandra Vojvodić(Technical University of Denmark), Shuangyan Wang(Technical University of Denmark), Jess Wellendorff(Technical University of Denmark), Kristian S. Thygesen(Technical University of Denmark), Jan Rossmeisl(Technical University of Denmark), Thomas Bligaard(Technical University of Denmark), Karsten W. Jacobsen(Technical University of Denmark), Jens K. Nørskov(Technical University of Denmark), Tejs Vegge(Technical University of Denmark)
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Abstract
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.
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