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

Hummelshøj, Jens Strabo; Landis, David D.; Voss, Johannes; Jiang, Tao; Tekin, Adem; Bork, Nicolai Christian; Dułak, Marcin; Mortensen, Jens Jørgen; Adamska, Lyudmyla; Andersin, Jenni; Baran, Jakub D.; Barmparis, Georgios D.; Bell, F.; Bezanilla, A. L.; Björk, Jonas; Bleken, Francesca Lønstad; Buchter, F.; Bürkle, Marius; Burton, Patrick D.; Buus, B. B.; Calboréan, Adrian; Calle‐Vallejo, Federico; Casolo, Simone; Chandler, Bert D.; H., D.; Czekaj, Izabela; Datta, Soumendu; Datye, Abhaya K.; DeLaRiva, Andrew; Despoja, Vito; Dobrin, Sergey; Engelund, Mads; Ferrighi, Lara; Frondelius, Pentti; Fu, Qi; Fuentes, Antonio F.; Fürst, Joachim Alexander; García‐Fuente, Amador; Gavnholt, Jeppe; Goeke, Ronald S.; Guðmundsdóttir, Sigríður; Hammond, Karl D.; Hansen, Heine Anton; Hibbitts, David; Hobi, Edwin; Howalt, Jakob Geelmuyden; Hruby, Sarah L.; Huth, A.; Isaeva, Leyla; Jelic, Jelena; Jensen, Ingvild Julie Thue; Kacprzak, Katarzyna A.; Kelkkanen, André K.; Kelsey, Donald R.; Kesanakurthi, D. S.; Kleis, Jesper; Klüpfel, P.; Konstantinov, Ivan A.; Korytár, Richard; Koskinen, Pekka; Krishna, Ch. Rama; Kunkes, Edward L.; Larsen, Ask Hjorth; Lastra, Juan Maria García; Lin, Huaijun; Lopez-Acevedo, Olga; Mantega, M.; Martínez, José I.; Mesa, I. N.; Mowbray, D. J.; Mýrdal, Jón Steinar Garðarsson; Natanzon, Yuriy; Nistor, Alexandra; Olsen, Thomas; Park, Heesoo; Pedroza, Luana S.; Petzold, Vivien; Plaisance, Craig; Rasmussen, Jakob Arendt; Ren, Haitao; Rizzi, Michele; Ronco, A. S.; Rostgaard, Carsten; Saadi, Souheil; Salguero, L. Andrea; Santos, Emilio; Schoenhalz, Aline L.; Shen, Juan; Smedemand, M.; Stausholm-Møller, O. J.; Stibius, M.; Strange, Mikkel; Su, Haibin; Temel, Burcin; Toftelund, Anja; Tripković, Vladimir; Vanin, Marco; Viswanathan, Venkatasubramanian; Vojvodić, Aleksandra; Wang, S.; Wellendorff, Jess; Thygesen, Kristian Sommer; Rossmeisl, Jan; Bligaard, Thomas; Jacobsen, Karsten Wedel; Nørskov, Jens K.; Vegge, Tejs

doi:10.1063/1.3148892

Cited by 79 publications

(53 citation statements)

References 33 publications

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“…To address this issue, we have searched for possible correlations between hydrogen flux, protonic concentration in the material and structural properties, in order to find simple "descriptors" which can facilitate a more efficient screening of candidate materials. 3 Similar investigations have previously been performed but no decisive breakthrough has been made.…”

Section: Introductionmentioning

confidence: 62%

“…At temperatures relevant for hydrogen permeable membranes ͑300-800°C͒, the maximum is found around ⌬E OH form = −0.5 eV and it is noticeable that none of the materials investigated are found in this desirable region. Even the closest materials, SrZrO 3 and CaTiO 3 with ⌬E OH form of 0.69 and −1.32 eV, respectively, are far from possessing this optimal tradeoff between mobility and concentration. As can be seen from the logarithmic scale of Fig.…”

Section: ͑4͒mentioning

confidence: 99%

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Simple descriptors for proton-conducting perovskites from density functional theory

et al. 2010

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A series of ͑pseudo͒cubic perovskites, ABO 3 , have been investigated using density functional theory calculations. The structures have been optimized and thermodynamic properties and activation energies for the relevant steps of the hydrogen/proton diffusion mechanism have been calculated using the nudged elastic band path technique. We find a strong correlation between the O-H binding energy for hydrogen/proton uptake in perovskites and the energy barriers involved in the observed Grotthuss-type diffusion process. We demonstrate the possibility of estimating diffusion rates based on O-H binding energy and temperature only, without determining transition states and vibrational frequencies. We determine the binding energy providing the optimal tradeoff between occupation and diffusion rate at a given temperature, and finally we show how these correlations can be used to suggest candidate materials with improved kinetic properties for potential application as hydrogen permeable membranes and proton-conducting electrolytes.

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Section: Introductionmentioning

confidence: 62%

Section: ͑4͒mentioning

confidence: 99%

Simple descriptors for proton-conducting perovskites from density functional theory

et al. 2010

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“…In contrast to predictions from theory, which in many cases have suggested the formation of mixed metal borohydrides [80], all the above reactions involve the substitution of BH4 − by Cl − and the formation of cubic NaCl-type Na(BH4)1−xClx solid solutions (with presumed amorphous transition metal borides as the other product in most cases). Samples containing Sc, Mn and Zn release <0.05 mol gas per mol of Na atoms during milling whereas the remainder of the 3d transition metal samples release ca.…”

Section: Bimetallic Borohydridesmentioning

confidence: 73%

Recent Advances in the Use of Sodium Borohydride as a Solid State Hydrogen Store

2015

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Abstract:The development of new practical hydrogen storage materials with high volumetric and gravimetric hydrogen densities is necessary to implement fuel cell technology for both mobile and stationary applications. NaBH4, owing to its low cost and high hydrogen density (10.6 wt%), has received extensive attention as a promising hydrogen storage medium. However, its practical use is hampered by its high thermodynamic stability and slow hydrogen exchange kinetics. Recent developments have been made in promoting H2 release and tuning the thermodynamics of the thermal decomposition of solid NaBH4. These conceptual advances offer a positive outlook for using NaBH4-based materials as viable hydrogen storage carriers for mobile applications. This review summarizes contemporary progress in this field with a focus on the fundamental dehydrogenation and rehydrogenation pathways and properties and on material design strategies towards improved kinetics and thermodynamics such as catalytic doping, nano-engineering, additive destabilization and chemical modification.

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“…Such procedures are known from crystal structure prediction like using more sophisticated energy landscapes of the chemical systems (Schön and Jansen, 2001;Woodley et al, 1999), free energy calculation (Glass et al, 2006) and DFT calculation (Shevlin and Guo, 2009). Even if the structure prediction of light metal hydrides based on the DFT calculations generally fails to predict the long range order (Hummelshøj et al, 2009), the same method jointly used with the powder diffraction data within the DSM algorithm will significantly increase the success rate of the structure solution process. The limiting factor seems to be still the available computing power.…”

Section: Perspectivesmentioning

confidence: 99%

Complex inorganic structures from powder diffraction:case of tetrahydroborates of light metals

Černý¹,

Filinchuk

2011

Zeitschrift Für Kristallographie

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Abstract. Powder diffraction plays a central role in the characterization of light metal tetrahydroborates (borohydrides), novel boron based hydrides recognized as a potential solution for hydrogen storage. Numerous novel BH À 4 based materials have been investigated during the past few years and this class of materials has a fascinating structural chemistry. We review the powder diffraction methods, problems and solutions which are specific for these weakly diffracting and badly crystallized materials. Examples of highlights and pitfalls of the powder diffraction are given. Complex structures with as many as 55 independent atoms were fully characterized, and P-T phase diagrams accessible from in-situ powder diffraction enable understanding of these ionic crystals with important directional bonding.

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

Cited by 79 publications

References 33 publications

Simple descriptors for proton-conducting perovskites from density functional theory

Simple descriptors for proton-conducting perovskites from density functional theory

Recent Advances in the Use of Sodium Borohydride as a Solid State Hydrogen Store

Complex inorganic structures from powder diffraction:case of tetrahydroborates of light metals

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