Ammonia synthesis from first-principles calculations K Honkala, A Hellman, IN Remediakis, A Logadottir, A Carlsson, S Dahl, ...
science 307 (5709), 555-558, 2005
1420 2005 Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking RT Vang, K Honkala, S Dahl, EK Vestergaard, J Schnadt, E Lægsgaard, ...
Nature materials 4 (2), 160-162, 2005
340 2005 Metal ammine complexes for hydrogen storage CH Christensen, RZ Sørensen, T Johannessen, UJ Quaade, K Honkala, ...
Journal of Materials Chemistry 15 (38), 4106-4108, 2005
264 2005 Atomistic insights into nitrogen-cycle electrochemistry: a combined DFT and kinetic Monte Carlo analysis of NO electrochemical reduction on Pt (100) HJ Chun, V Apaja, A Clayborne, K Honkala, J Greeley
ACS Catalysis 7 (6), 3869-3882, 2017
238 2017 Predicting catalysis: understanding ammonia synthesis from first-principles calculations A Hellman, EJ Baerends, M Biczysko, T Bligaard, CH Christensen, ...
The Journal of Physical Chemistry B 110 (36), 17719-17735, 2006
236 2006 Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials MM Melander, MJ Kuisma, TEK Christensen, K Honkala
The Journal of chemical physics 150 (4), 2019
203 2019 On the compensation effect in heterogeneous catalysis T Bligaard, K Honkala, A Logadottir, JK Nørskov, S Dahl, CJH Jacobsen
The Journal of Physical Chemistry B 107 (35), 9325-9331, 2003
185 2003 monoclinic zirconia, its surface sites and their interaction with carbon monoxide S Kouva, K Honkala, L Lefferts, J Kanervo
Catalysis science & technology 5 (7), 3473-3490, 2015
184 2015 Selectivity in Propene Dehydrogenation on Pt and Pt3 Sn Surfaces from First Principles L Nykanen, K Honkala
Acs Catalysis 3 (12), 3026-3030, 2013
171 2013 Density functional theory study on propane and propene adsorption on Pt (111) and PtSn alloy surfaces L Nykanen, K Honkala
The Journal of Physical Chemistry C 115 (19), 9578-9586, 2011
168 2011 Atomically precise, thiolated copper–hydride nanoclusters as single-site hydrogenation catalysts for ketones in mild conditions C Sun, N Mammen, S Kaappa, P Yuan, G Deng, C Zhao, J Yan, S Malola, ...
ACS nano 13 (5), 5975-5986, 2019
164 2019 Quantum well states in two-dimensional gold clusters on MgO thin films X Lin, N Nilius, HJ Freund, M Walter, P Frondelius, K Honkala, ...
Physical review letters 102 (20), 206801, 2009
149 2009 Oxygen molecule dissociation on the Al (111) surface K Honkala, K Laasonen
Physical review letters 84 (4), 705, 2000
140 2000 Coadsorption of NRR and HER Intermediates Determines the Performance of Ru-N4 toward Electrocatalytic N2 Reduction T Wu, MM Melander, K Honkala
ACS Catalysis 12 (4), 2505-2512, 2022
127 2022 Multidimensional Effects on Dissociation of C Díaz, JK Vincent, GP Krishnamohan, RA Olsen, GJ Kroes, K Honkala, ...
Physical review letters 96 (9), 096102, 2006
125 2006 Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles A Hellman, K Honkala, IN Remediakis, A Logadottir, A Carlsson, S Dahl, ...
Surface Science 603 (10-12), 1731-1739, 2009
120 2009 Ab initio study of K Honkala, K Laasonen
The Journal of chemical physics 115 (5), 2297-2302, 2001
97 2001 Carbon dioxide activation and reaction induced by electron transfer at an oxide–metal interface F Calaza, C Stiehler, Y Fujimori, M Sterrer, S Beeg, M Ruiz‐Oses, N Nilius, ...
Angewandte Chemie International Edition 54 (42), 12484-12487, 2015
96 2015 Au adsorption on regular and defected thin MgO (100) films supported by Mo K Honkala, H Häkkinen
The Journal of Physical Chemistry C 111 (11), 4319-4327, 2007
95 2007 Water and carbon oxides on monoclinic zirconia: experimental and computational insights S Kouva, J Andersin, K Honkala, J Lehtonen, L Lefferts, J Kanervo
Physical chemistry chemical physics 16 (38), 20650-20664, 2014
84 2014 