Is there anything better than Pt for HER? JN Hansen, H Prats, KK Toudahl, N Mørch Secher, K Chan, J Kibsgaard, ... ACS energy letters 6 (4), 1175-1180, 2021 | 383 | 2021 |
Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts A Pajares, H Prats, A Romero, F Vines, PR de la Piscina, R Sayos, ... Applied Catalysis B: Environmental 267, 118719, 2020 | 80 | 2020 |
The determination of the HOR/HER reaction mechanism from experimental kinetic data H Prats, K Chan Physical Chemistry Chemical Physics 23 (48), 27150-27158, 2021 | 73 | 2021 |
Room temperature methane capture and activation by Ni clusters supported on TiC (001): Effects of metal–carbide interactions on the cleavage of the C–H bond H Prats, RA Gutierrez, JJ Piñero, F Vines, ST Bromley, PJ Ramirez, ... Journal of the American Chemical Society 141 (13), 5303-5313, 2019 | 68 | 2019 |
Kinetic Monte Carlo simulations of the water gas shift reaction on Cu (1 1 1) from density functional theory based calculations H Prats, L Álvarez, F Illas, R Sayós Journal of Catalysis 333, 217-226, 2016 | 65 | 2016 |
Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets P Lozano-Reis, H Prats, P Gamallo, F Illas, R Sayos ACS Catalysis 10 (15), 8077-8089, 2020 | 55 | 2020 |
Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes H Prats, D Bahamon, G Alonso, X Giménez, P Gamallo, R Sayós Journal of CO2 Utilization 19, 100-111, 2017 | 47 | 2017 |
Assessing the usefulness of transition metal carbides for hydrogenation reactions H Prats, JJ Piñero, F Viñes, ST Bromley, R Sayós, F Illas Chemical Communications 55 (85), 12797-12800, 2019 | 42 | 2019 |
General concepts, assumptions, drawbacks, and misuses in kinetic m onte c arlo and microkinetic modeling simulations applied to computational heterogeneous catalysis H Prats, F Illas, R Sayos International Journal of Quantum Chemistry 118 (9), e25518, 2018 | 39 | 2018 |
Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts H Prats, S Posada-Pérez, JA Rodriguez, R Sayos, F Illas ACS Catalysis 9 (10), 9117-9126, 2019 | 38 | 2019 |
Comparing the catalytic activity of the water gas shift reaction on Cu (3 2 1) and Cu (1 1 1) surfaces: Step sites do not always enhance the overall reactivity H Prats, P Gamallo, F Illas, R Sayos Journal of Catalysis 342, 75-83, 2016 | 37 | 2016 |
Ultra-high selectivity biogas upgrading through porous MXenes H Prats, H McAloone, F Viñes, F Illas Journal of Materials Chemistry A 8 (25), 12296-12300, 2020 | 29 | 2020 |
Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu (321) as a case example H Prats, P Gamallo, R Sayós, F Illas Physical Chemistry Chemical Physics 18 (4), 2792-2801, 2016 | 27 | 2016 |
Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption H Prats, D Bahamon, X Giménez, P Gamallo, R Sayós Journal of CO2 Utilization 21, 261-269, 2017 | 22 | 2017 |
Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis H Prats, M Stamatakis Journal of Materials Chemistry A 10 (3), 1522-1534, 2022 | 21 | 2022 |
Boosting the activity of transition metal carbides towards methane activation by nanostructuring M Figueras, RA Gutiérrez, H Prats, F Viñes, PJ Ramírez, F Illas, ... Physical Chemistry Chemical Physics 22 (13), 7110-7118, 2020 | 19 | 2020 |
Understanding the reaction mechanism of Kolbe electrolysis on Pt anodes S Liu, N Govindarajan, H Prats, K Chan Chem Catalysis 2 (5), 1100-1113, 2022 | 18 | 2022 |
Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO2 and H2 Dissociation P Lozano-Reis, H Prats, R Sayós, JA Rodriguez, F Illas The Journal of Physical Chemistry C 125 (22), 12019-12027, 2021 | 18 | 2021 |
Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion G Alonso, E López, F Huarte-Larrañaga, R Sayós, H Prats, P Gamallo Journal of CO2 Utilization 54, 101777, 2021 | 9 | 2021 |
Selectivity Trends and Role of Adsorbate–Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts M Deimel, H Prats, M Seibt, K Reuter, M Andersen ACS Catalysis 12 (13), 7907-7917, 2022 | 8 | 2022 |