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Karoliina Honkala
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Ammonia synthesis from first-principles calculations
K Honkala, A Hellman, IN Remediakis, A Logadottir, A Carlsson, S Dahl, ...
science 307 (5709), 555-558, 2005
13462005
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
3282005
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
2482005
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
2302006
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
2092017
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
1732003
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
1702019
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
1662015
Selectivity in Propene Dehydrogenation on Pt and Pt3Sn Surfaces from First Principles
L Nykanen, K Honkala
Acs Catalysis 3 (12), 3026-3030, 2013
1552013
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
1522011
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
1492009
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
1392019
Oxygen molecule dissociation on the Al (111) surface
K Honkala, K Laasonen
Physical review letters 84 (4), 705, 2000
1382000
Multidimensional Effects on Dissociation of on Ru(0001)
C Díaz, JK Vincent, GP Krishnamohan, RA Olsen, GJ Kroes, K Honkala, ...
Physical review letters 96 (9), 096102, 2006
1232006
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
1152009
Ab initio study of precursor states on the Pd(111) surface
K Honkala, K Laasonen
The Journal of chemical physics 115 (5), 2297-2302, 2001
972001
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
922015
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
922007
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
892022
Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon
P Frondelius, A Hellman, K Honkala, H Häkkinen, H Grönbeck
Physical Review B 78 (8), 085426, 2008
822008
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