Standard

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

In: Journal of Chemical Physics, Vol. 131, No. 1, 2009, p. 014101.

Publication: Research - peer-reviewJournal article – Annual report year: 2009

Harvard

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., 10.1063/1.3148892

APA

CBE

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. 131(1):014101. Available from: 10.1063/1.3148892

MLA

Vancouver

Author

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

In: Journal of Chemical Physics, Vol. 131, No. 1, 2009, p. 014101.

Publication: Research - peer-reviewJournal article – Annual report year: 2009

Bibtex

@article{84fcc1e95bc248b9be3ae8ceade9bed6,
title = "Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project",
keywords = "Materials research, Materials and systems for energy storage, Materialer og systemer til energilagring, Materialeforskning",
publisher = "American Institute of Physics",
author = "Hummelshøj, {Jens Strabo} and David Landis and Johannes Voss and Tao Jiang and Adem Tekin and Bork, {Nicolai Christian} and Marcin Dulak and Mortensen, {Jens Jørgen} 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 Mårten Björketun and F. Bleken and F. Buchter and M. Bürkle 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 Fürst, {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 André} and D. Kelsey and D.S. Kesanakurthi and Jesper Kleis and P.J. Klüpfel 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. Mýrdal 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-Møller 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 Nørskov, {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",
volume = "131",
number = "1",
pages = "014101",
journal = "Journal of Chemical Physics",
issn = "0021-9606",

}

RIS

TY - JOUR

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

A1 - Hummelshøj,Jens Strabo

A1 - Landis,David

A1 - Voss,Johannes

A1 - Jiang,Tao

A1 - Tekin,Adem

A1 - Bork,Nicolai Christian

A1 - Dulak,Marcin

A1 - Mortensen,Jens Jørgen

A1 - Adamska,L.

A1 - Andersin,J.

A1 - Baran,J.D.

A1 - Barmparis,G.D.

A1 - Bell,F.

A1 - Benzanilla,A.L.

A1 - Bjork,J,

A1 - Björketun,Mårten

A1 - Bleken,F.

A1 - Buchter,F.

A1 - Bürkle,M.

A1 - Burton,P.D.

A1 - Buus,Bjarke Brink

A1 - Calborean,A.

A1 - Casolo,S.

A1 - Chandler,B.

A1 - Chi,D.H.

A1 - Czekaj,I.

A1 - Datta,S.

A1 - Datye,A.

A1 - DeLaRiva,A.

A1 - Despoja,V.

A1 - Dobrin,Sergey

A1 - Engelund,Mads

A1 - Ferrighi,L

A1 - Frondelius,P.

A1 - Fu,Q.

A1 - Fuentes,A.

A1 - Fürst,Joachim Alexander

A1 - Garcia-Fuente,A.

A1 - Gavnholt,Jeppe

A1 - Goeke,R.

A1 - Gudmundsdottir,S.

A1 - Hammond,K.D.

A1 - Hansen,Heine Anton

A1 - Hibbitts,D.

A1 - Howalt,Jakob Geelmuyden

A1 - Hruby,S. L.

A1 - Huth,A.

A1 - Isaeva,L.

A1 - Jelic,J.

A1 - Jensen,I.J.T.

A1 - Junior,E.H.

A1 - Kacprzak,K.A.

A1 - Kelkkanen,Kari André

A1 - Kelsey,D.

A1 - Kesanakurthi,D.S.

A1 - Kleis,Jesper

A1 - Klüpfel,P.J.

A1 - Konstantinov,I.

A1 - Korytar,R.

A1 - Koskinen,P.

A1 - Ande,C.K.

A1 - Kunkes,E.

A1 - Larsen,Ask Hjorth

A1 - Lastra,J.M.G.

A1 - Lin,H.

A1 - Lopez-Acevedo,O.

A1 - Mantega,M.

A1 - Martinez,Jose Ignacio

A1 - Mesa,I.N.

A1 - Mowbray,Duncan

A1 - Mýrdal,J.S.G.

A1 - Natanzon,Y.

A1 - Nistor,A.

A1 - Olsen,Thomas

A1 - Park,H.

A1 - Pedroza,L.S.

A1 - Petzold,Vivien Gabriele

A1 - Plaisance,C.

A1 - Rasmussen,J.A.

A1 - Ren,H.

A1 - Rizzi,M.

A1 - Ronco,A.S.

A1 - Rostgaard,Carsten

A1 - Saadi,Souheil

A1 - Salguero,L.A.

A1 - Santos,E.J.G.

A1 - Schoenhalz,A.L.

A1 - Shen,Juan

A1 - Smedemand,M.

A1 - Stausholm-Møller,O.J.

A1 - Jensen,Mogens O Stibius

A1 - Strange,Mikkel

A1 - Su,H.B.

A1 - Temel,B.

A1 - Toftelund,Anja

A1 - Tripkovic,Vladimir

A1 - Calle Vallejo,Federico

A1 - Vanin,Marco

A1 - Viswanathan,V.

A1 - Vojvodic,Aleksandra

A1 - Wang,Shengguang

A1 - Pedersen,Jess Wellendorff

A1 - Thygesen,Kristian Sommer

A1 - Rossmeisl,Jan

A1 - Bligaard,Thomas

A1 - Jacobsen,Karsten Wedel

A1 - Nørskov,Jens Kehlet

A1 - Vegge,Tejs

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

PB - 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

UR - http://link.aip.org/link/JCPSA6/v131/i1/p014101/s1

U2 - 10.1063/1.3148892

DO - 10.1063/1.3148892

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

VL - 131

SP - 014101

ER -