Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

Jens Strabo Hummelshøj; David Landis; Johannes Voss; Tao Jiang; Adem Tekin; Nicolai Christian Bork; Marcin Dulak; Jens Jørgen Mortensen; L. Adamska; J. Andersin; J.D. Baran; G.D. Barmparis; F. Bell; A.L. Benzanilla; J, Bjork; Mårten Björketun; F. Bleken; F. Buchter; M. Bürkle; P.D. Burton; Bjarke Brink Buus; A. Calborean; S. Casolo; B. Chandler; D.H. Chi; I. Czekaj; S. Datta; A. Datye; A. DeLaRiva; V. Despoja; Sergey Dobrin; Mads Engelund; L Ferrighi; P. Frondelius; Q. Fu; A. Fuentes; Joachim Alexander Fürst; A. Garcia-Fuente; Jeppe Gavnholt; R. Goeke; S. Gudmundsdottir; K.D. Hammond; Heine Anton Hansen; D. Hibbitts; Jakob Geelmuyden Howalt; S. L. Hruby; A. Huth; L. Isaeva; J. Jelic; I.J.T. Jensen; E.H. Junior; K.A. Kacprzak; Kari André Kelkkanen; D. Kelsey; D.S. Kesanakurthi; Jesper Kleis; P.J. Klüpfel; I. Konstantinov; R. Korytar; P. Koskinen; C.K. Ande; E. Kunkes; Ask Hjorth Larsen; J.M.G. Lastra; H. Lin; O. Lopez-Acevedo; M. Mantega; Jose Ignacio Martinez; I.N. Mesa; Duncan Mowbray; J.S.G. Mýrdal; Y. Natanzon; A. Nistor; Thomas Olsen; H. Park; L.S. Pedroza; Vivien Gabriele Petzold; C. Plaisance; J.A. Rasmussen; H. Ren; M. Rizzi; A.S. Ronco; Carsten Rostgaard; Souheil Saadi; L.A. Salguero; E.J.G. Santos; A.L. Schoenhalz; Juan Shen; M. Smedemand; O.J. Stausholm-Møller; Mogens O Stibius Jensen; Mikkel Strange; H.B. Su; B. Temel; Anja Toftelund; Vladimir Tripkovic; Federico Calle Vallejo; Marco Vanin; V. Viswanathan; Aleksandra Vojvodic; Shengguang Wang; Jess Wellendorff Pedersen; Kristian Sommer Thygesen; Jan Rossmeisl; Thomas Bligaard; Karsten Wedel Jacobsen; Jens Kehlet Nørskov; Tejs Vegge

doi:10.1063/1.3148892

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

Jens Strabo Hummelshøj, David Landis, Johannes Voss, Tao Jiang, Adem Tekin, Nicolai Christian Bork, Marcin Dulak, Jens Jørgen Mortensen, L. Adamska, J. Andersin, J.D. Baran, G.D. Barmparis, F. Bell, A.L. Benzanilla, J, Bjork, Mårten Björketun, F. Bleken, F. Buchter, M. Bürkle, P.D. BurtonBjarke Brink Buus, A. Calborean, S. Casolo, B. Chandler, D.H. Chi, I. Czekaj, S. Datta, A. Datye, A. DeLaRiva, V. Despoja, Sergey Dobrin, Mads Engelund, L Ferrighi, P. Frondelius, Q. Fu, A. Fuentes, Joachim Alexander Fürst, A. Garcia-Fuente, Jeppe Gavnholt, R. Goeke, S. Gudmundsdottir, K.D. Hammond, Heine Anton Hansen, D. Hibbitts, Jakob Geelmuyden Howalt, S. L. Hruby, A. Huth, L. Isaeva, J. Jelic, I.J.T. Jensen, E.H. Junior, K.A. Kacprzak, Kari André Kelkkanen, D. Kelsey, D.S. Kesanakurthi, Jesper Kleis, P.J. Klüpfel, I. Konstantinov, R. Korytar, P. Koskinen, C.K. Ande, E. Kunkes, Ask Hjorth Larsen, J.M.G. Lastra, H. Lin, O. Lopez-Acevedo, M. Mantega, Jose Ignacio Martinez, I.N. Mesa, Duncan Mowbray, J.S.G. Mýrdal, Y. Natanzon, A. Nistor, Thomas Olsen, H. Park, L.S. Pedroza, Vivien Gabriele Petzold, C. Plaisance, J.A. Rasmussen, H. Ren, M. Rizzi, A.S. Ronco, Carsten Rostgaard, Souheil Saadi, L.A. Salguero, E.J.G. Santos, A.L. Schoenhalz, Juan Shen, M. Smedemand, O.J. Stausholm-Møller, Mogens O Stibius Jensen, Mikkel Strange, H.B. Su, B. Temel, Anja Toftelund, Vladimir Tripkovic, Federico Calle Vallejo, Marco Vanin, V. Viswanathan, Aleksandra Vojvodic, Shengguang Wang, Jess Wellendorff Pedersen, Kristian Sommer Thygesen, Jan Rossmeisl, Thomas Bligaard, Karsten Wedel Jacobsen, Jens Kehlet Nørskov, Tejs Vegge

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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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4)− groups, i.e., M1M2(BH4)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 M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys

Original language	English
Journal	Journal of Chemical Physics
Volume	131
Issue number	1
Pages (from-to)	014101
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.3148892
Publication status	Published - 2009

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Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

Materials research
Materials and systems for energy storage

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Hummelshøj, J. S., Landis, D., Voss, J., Jiang, T., Tekin, A., Bork, N. C., Dulak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Benzanilla, A. L., Bjork, J., Björketun, M., Bleken, F., Buchter, F., Bürkle, M., ... Vegge, T. (2009). Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project. Journal of Chemical Physics, 131(1), 014101. https://doi.org/10.1063/1.3148892

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title = "Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project",

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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4)− groups, i.e., M1M2(BH4)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 M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys",

keywords = "Materials research, Materials and systems for energy storage, Materialer og systemer til energilagring, Materialeforskning",

author = "Hummelsh{\o}j, {Jens Strabo} and David Landis and Johannes Voss and Tao Jiang and Adem Tekin and Bork, {Nicolai Christian} and Marcin Dulak and Mortensen, {Jens J{\o}rgen} and L. Adamska and J. Andersin and J.D. Baran and G.D. Barmparis and F. Bell and A.L. Benzanilla and J, Bjork and M{\aa}rten Bj{\"o}rketun and F. Bleken and F. Buchter and M. B{\"u}rkle and P.D. Burton and Buus, {Bjarke Brink} and A. Calborean and S. Casolo and B. Chandler and D.H. Chi and I. Czekaj and S. Datta and A. Datye and A. DeLaRiva and V. Despoja and Sergey Dobrin and Mads Engelund and L Ferrighi and P. Frondelius and Q. Fu and A. Fuentes and F{\"u}rst, {Joachim Alexander} and A. Garcia-Fuente and Jeppe Gavnholt and R. Goeke and S. Gudmundsdottir and K.D. Hammond and Hansen, {Heine Anton} and D. Hibbitts and Howalt, {Jakob Geelmuyden} and Hruby, {S. L.} and A. Huth and L. Isaeva and J. Jelic and I.J.T. Jensen and E.H. Junior and K.A. Kacprzak and Kelkkanen, {Kari Andr{\'e}} and D. Kelsey and D.S. Kesanakurthi and Jesper Kleis and P.J. Kl{\"u}pfel and I. Konstantinov and R. Korytar and P. Koskinen and C.K. Ande and E. Kunkes and Larsen, {Ask Hjorth} and J.M.G. Lastra and H. Lin and O. Lopez-Acevedo and M. Mantega and Martinez, {Jose Ignacio} and I.N. Mesa and Duncan Mowbray and J.S.G. M{\'y}rdal and Y. Natanzon and A. Nistor and Thomas Olsen and H. Park and L.S. Pedroza and Petzold, {Vivien Gabriele} and C. Plaisance and J.A. Rasmussen and H. Ren and M. Rizzi and A.S. Ronco and Carsten Rostgaard and Souheil Saadi and L.A. Salguero and E.J.G. Santos and A.L. Schoenhalz and Juan Shen and M. Smedemand and O.J. Stausholm-M{\o}ller and Jensen, {Mogens O Stibius} and Mikkel Strange and H.B. Su and B. Temel and Anja Toftelund and Vladimir Tripkovic and {Calle Vallejo}, Federico and Marco Vanin and V. Viswanathan and Aleksandra Vojvodic and Shengguang Wang and Pedersen, {Jess Wellendorff} and Thygesen, {Kristian Sommer} and Jan Rossmeisl and Thomas Bligaard and Jacobsen, {Karsten Wedel} and N{\o}rskov, {Jens Kehlet} and Tejs Vegge",

note = "Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.",

year = "2009",

doi = "10.1063/1.3148892",

language = "English",

volume = "131",

pages = "014101",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

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Hummelshøj, JS, Landis, D, Voss, J, Jiang, T, Tekin, A, Bork, NC, Dulak, M, Mortensen, JJ, Adamska, L, Andersin, J, Baran, JD, Barmparis, GD, Bell, F, Benzanilla, AL, Bjork, J, Björketun, M, Bleken, F, Buchter, F, Bürkle, M, Burton, PD, Buus, BB, Calborean, A, Casolo, S, Chandler, B, Chi, DH, Czekaj, I, Datta, S, Datye, A, DeLaRiva, A, Despoja, V, Dobrin, S, Engelund, M, Ferrighi, L, Frondelius, P, Fu, Q, Fuentes, A, Fürst, JA, Garcia-Fuente, A, Gavnholt, J, Goeke, R, Gudmundsdottir, S, Hammond, KD, Hansen, HA, Hibbitts, D, Howalt, JG, Hruby, SL, Huth, A, Isaeva, L, Jelic, J, Jensen, IJT, Junior, EH, Kacprzak, KA, Kelkkanen, KA, Kelsey, D, Kesanakurthi, DS, Kleis, J, Klüpfel, PJ, Konstantinov, I, Korytar, R, Koskinen, P, Ande, CK, Kunkes, E, Larsen, AH, Lastra, JMG, Lin, H, Lopez-Acevedo, O, Mantega, M, Martinez, JI, Mesa, IN, Mowbray, D, Mýrdal, JSG, Natanzon, Y, Nistor, A, Olsen, T, Park, H, Pedroza, LS, Petzold, VG, Plaisance, C, Rasmussen, JA, Ren, H, Rizzi, M, Ronco, AS, Rostgaard, C, Saadi, S, Salguero, LA, Santos, EJG, Schoenhalz, AL, Shen, J, Smedemand, M, Stausholm-Møller, OJ, Jensen, MOS, Strange, M, Su, HB, Temel, B, Toftelund, A, Tripkovic, V, Calle Vallejo, F, Vanin, M, Viswanathan, V, Vojvodic, A, Wang, S, Pedersen, JW, Thygesen, KS, Rossmeisl, J, Bligaard, T , Jacobsen, KW , Nørskov, JK & Vegge, T 2009, 'Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project', Journal of Chemical Physics, vol. 131, no. 1, pp. 014101. https://doi.org/10.1063/1.3148892

TY - JOUR

T1 - Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

AU - Hummelshøj, Jens Strabo

AU - Landis, David

AU - Voss, Johannes

AU - Jiang, Tao

AU - Tekin, Adem

AU - Bork, Nicolai Christian

AU - Dulak, Marcin

AU - Mortensen, Jens Jørgen

AU - Adamska, L.

AU - Andersin, J.

AU - Baran, J.D.

AU - Barmparis, G.D.

AU - Bell, F.

AU - Benzanilla, A.L.

AU - Bjork, J,

AU - Björketun, Mårten

AU - Bleken, F.

AU - Buchter, F.

AU - Bürkle, M.

AU - Burton, P.D.

AU - Buus, Bjarke Brink

AU - Calborean, A.

AU - Casolo, S.

AU - Chandler, B.

AU - Chi, D.H.

AU - Czekaj, I.

AU - Datta, S.

AU - Datye, A.

AU - DeLaRiva, A.

AU - Despoja, V.

AU - Dobrin, Sergey

AU - Engelund, Mads

AU - Ferrighi, L

AU - Frondelius, P.

AU - Fu, Q.

AU - Fuentes, A.

AU - Fürst, Joachim Alexander

AU - Garcia-Fuente, A.

AU - Gavnholt, Jeppe

AU - Goeke, R.

AU - Gudmundsdottir, S.

AU - Hammond, K.D.

AU - Hansen, Heine Anton

AU - Hibbitts, D.

AU - Howalt, Jakob Geelmuyden

AU - Hruby, S. L.

AU - Huth, A.

AU - Isaeva, L.

AU - Jelic, J.

AU - Jensen, I.J.T.

AU - Junior, E.H.

AU - Kacprzak, K.A.

AU - Kelkkanen, Kari André

AU - Kelsey, D.

AU - Kesanakurthi, D.S.

AU - Kleis, Jesper

AU - Klüpfel, P.J.

AU - Konstantinov, I.

AU - Korytar, R.

AU - Koskinen, P.

AU - Ande, C.K.

AU - Kunkes, E.

AU - Larsen, Ask Hjorth

AU - Lastra, J.M.G.

AU - Lin, H.

AU - Lopez-Acevedo, O.

AU - Mantega, M.

AU - Martinez, Jose Ignacio

AU - Mesa, I.N.

AU - Mowbray, Duncan

AU - Mýrdal, J.S.G.

AU - Natanzon, Y.

AU - Nistor, A.

AU - Olsen, Thomas

AU - Park, H.

AU - Pedroza, L.S.

AU - Petzold, Vivien Gabriele

AU - Plaisance, C.

AU - Rasmussen, J.A.

AU - Ren, H.

AU - Rizzi, M.

AU - Ronco, A.S.

AU - Rostgaard, Carsten

AU - Saadi, Souheil

AU - Salguero, L.A.

AU - Santos, E.J.G.

AU - Schoenhalz, A.L.

AU - Shen, Juan

AU - Smedemand, M.

AU - Stausholm-Møller, O.J.

AU - Jensen, Mogens O Stibius

AU - Strange, Mikkel

AU - Su, H.B.

AU - Temel, B.

AU - Toftelund, Anja

AU - Tripkovic, Vladimir

AU - Calle Vallejo, Federico

AU - Vanin, Marco

AU - Viswanathan, V.

AU - Vojvodic, Aleksandra

AU - Wang, Shengguang

AU - Pedersen, Jess Wellendorff

AU - Thygesen, Kristian Sommer

AU - Rossmeisl, Jan

AU - Bligaard, Thomas

AU - Jacobsen, Karsten Wedel

AU - Nørskov, Jens Kehlet

AU - Vegge, Tejs

N1 - Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

PY - 2009

Y1 - 2009

N2 - 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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4)− groups, i.e., M1M2(BH4)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 M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys

AB - 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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4)− groups, i.e., M1M2(BH4)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 M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys

KW - Materials research

KW - Materials and systems for energy storage

KW - Materialer og systemer til energilagring

KW - Materialeforskning

U2 - 10.1063/1.3148892

DO - 10.1063/1.3148892

M3 - Journal article

SN - 0021-9606

VL - 131

SP - 014101

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

ER -

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

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