The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production.

Autor: Howalt JG; Department of Energy Conversion and Storage, Technical University of Denmark, DK-4000 Roskilde, Denmark ; Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark., Vegge T; Department of Energy Conversion and Storage, Technical University of Denmark, DK-4000 Roskilde, Denmark.

Publikováno v: Beilstein journal of nanotechnology [Beilstein J Nanotechnol] 2014 Jan 31; Vol. 5, pp. 111-20. Date of Electronic Publication: 2014 Jan 31 (Print Publication: 2014).

DFT based study of transition metal nano-clusters for electrochemical NH3 production.

Autor: Howalt JG; Department of Energy Conversion and Storage, Technical University of Denmark, DK-4000 Roskilde, Denmark., Bligaard T, Rossmeisl J, Vegge T

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2013 May 28; Vol. 15 (20), pp. 7785-95. Date of Electronic Publication: 2013 Apr 19.

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

Autor: Hummelshøj JS; The 2008 CAMD Summer School in Electronic Structure Theory and Materials Design, Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark., Landis DD, Voss J, Jiang T, Tekin A, Bork N, Dułak M, Mortensen JJ, Adamska L, Andersin J, Baran JD, Barmparis GD, Bell F, Bezanilla AL, Bjork J, Björketun ME, Bleken F, Buchter F, Bürkle M, Burton PD, Buus BB, Calborean A, Calle-Vallejo F, Casolo S, Chandler BD, 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 J, García-Fuente A, Gavnholt J, Goeke R, Gudmundsdottir S, Hammond KD, Hansen HA, Hibbitts D, Hobi E Jr, Howalt JG, Hruby SL, Huth A, Isaeva L, Jelic J, Jensen IJ, Kacprzak KA, Kelkkanen A, Kelsey D, Kesanakurthi DS, Kleis J, Klüpfel PJ, Konstantinov I, Korytar R, Koskinen P, Krishna C, Kunkes E, Larsen AH, Lastra JM, Lin H, Lopez-Acevedo O, Mantega M, Martínez JI, Mesa IN, Mowbray DJ, Mýrdal JS, Natanzon Y, Nistor A, Olsen T, Park H, Pedroza LS, Petzold V, Plaisance C, Rasmussen JA, Ren H, Rizzi M, Ronco AS, Rostgaard C, Saadi S, Salguero LA, Santos EJ, Schoenhalz AL, Shen J, Smedemand M, Stausholm-Møller OJ, Stibius M, Strange M, Su HB, Temel B, Toftelund A, Tripkovic V, Vanin M, Viswanathan V, Vojvodic A, Wang S, Wellendorff J, Thygesen KS, Rossmeisl J, Bligaard T, Jacobsen KW, Nørskov JK, Vegge T

Publikováno v: The Journal of chemical physics [J Chem Phys] 2009 Jul 07; Vol. 131 (1), pp. 014101.