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

Autor: Hummelshøj, Jens Strabo, Landis, David, Voss, Johannes, Jiang, Tao, Tekin, Adem, Bork, Nicolai Christian, Duak, M., Mortensen, J.J., Adamska, L., Andersin, J., Baran, J.D., Barmparis, G.D., Bell, F., Bezanilla, A.L., Bjork, J., Björketun, Mårten, Bleken, F., Buchter, F., Bürkle, M., Burton, P.D., Buus, B.B., Calborean, A., Calle-Vallejo, F., Casolo, S., Chandler, Bert, Chi, D.H., Czekaj, I., Datta, Suvra, Datye, A., Delariva, A., Despoja, V., Dobrin, Sergey, Engelund, Mads, Ferrighi, L., Frondelius, P., Fu, Q., Fuentes, A., Fürst, Joachim Alexander, García-Fuente, A., Gavnholt, Jeppe, Goeke, R., Gudmundsdottir, S., Hammond, K.D., Hansen, H.A., Hibbitts, D., Hobi, E., Howalt, Jakob Geelmuyden, Hruby, Sarah, Huth, A., Isaeva, L., Jelic, J., Jensen, I.J.T., Kacprzak, K.A., Kelkkanen, A., Kelsey, D., Kesanakurthi, D.S., Kleis, Jesper, 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, Duncan, Mrdal, J.S.G., Natanzon, Y., Nistor, A., Olsen, T., 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., Stibius, M., Strange, Mikkel, Su, Hai-Yan, Temel, Burcin, Toftelund, Anja, Tripkovic, Vladimir, Vanin, Marco, Viswanathan, V., Vojvodic, Aleksandra, Wang, S., Wellendorff, J., Thygesen, K.S., Rossmeisl, Jan, Bligaard, Thomas, Jacobsen, K.W., Nørskov, Jens Kehlet, Vegge, Tejs, Rasmussen, Jakob Arendt

Publikováno v: 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, Burton, P D, Buus, B B, Calborean, A, Casolo, S, Chandler, B, 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 A, Garcia-Fuente, A, Gavnholt, J, Goeke, R, Gudmundsdottir, S, Hammond, K D, Hansen, H A, Hibbitts, D, Howalt, J G, Hruby, S L, Huth, A, Isaeva, L, Jelic, J, Jensen, I J T, Junior, E H, Kacprzak, K A, Kelkkanen, K A, Kelsey, D, Kesanakurthi, D S, Kleis, J, Klüpfel, P J, Konstantinov, I, Korytar, R, Koskinen, P, Ande, C K, Kunkes, E, Larsen, A H, Lastra, J M G, Lin, H, Lopez-Acevedo, O, Mantega, M, Martinez, J I, Mesa, I N, Mowbray, D, Mýrdal, J S G, Natanzon, Y, Nistor, A, Olsen, T, Park, H, Pedroza, L S, Petzold, V G, 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, Jensen, M O S, Strange, M, Su, H B, Temel, B, Toftelund, A, Tripkovic, V, Calle Vallejo, F, Vanin, M, Viswanathan, V, Vojvodic, A, Wang, S, Pedersen, J W, Thygesen, K S, Rossmeisl, J, Bligaard, T, Jacobsen, K W, Nørskov, J K & 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
Santos, E 2009, ' Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project ' Journal of Chemical Physics . DOI: 10.1063/1.3148892
Hummelshøj, J S, Landis, D, Voss, J, Jiang, T, Tekin, A, Bork, N C, Duak, M, Mortensen, J J, Adamska, L, Andersin, J, Baran, J D, Barmparis, G D, Bell, F, Bezanilla, A L, Bjork, J, Björketun, M, Bleken, F, Buchter, F, Bürkle, M, Burton, P D, Buus, B B, Calborean, A, Calle-Vallejo, F, Casolo, S, Chandler, B, 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 A, García-Fuente, A, Gavnholt, J, Goeke, R, Gudmundsdottir, S, Hammond, K D, Hansen, H A, Hibbitts, D, Hobi, E, Howalt, J G, Hruby, S, 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, Mrdal, J S G, Natanzon, Y, Nistor, A, Olsen, T, Park, H, Pedroza, L S, Petzold, V G, 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-Y, 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 & Rasmussen, J A 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 . https://doi.org/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 M1; and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c775108b05582856d9fd8c5cdcd2000
https://pubmed.ncbi.nlm.nih.gov/19586090