López
Research group
Abstract
The aim of the group is to employ atomistic simulations to understand the mechanisms that govern chemical processes in heterogeneous catalysis. The analysis of reaction networks, activity and selectivity issues and the final tests on the stability of the potential materials are fundamental to establish a solid background to determine when it can be considered as a catalyst candidate for a given chemical transformation.
Our collaboration with several experimental groups is of fundamental importance to retrieve, compare and define models that can later be applied in the new definition of experiments and new materials to be explored. To this end the use of massive computational resources, as those provide by the RES-BSC are required.
Articles
Level alignment as a descriptor for semiconductor/catalyst systems in water splitting: the case of hematite/cobalt hexacyanoferrate photoanodes
F. Hegner, D. Cardenas-Morcoso, S. Giménez, N. López, J.R. Galán-Mascarós
ChemSusChem 2017, 4552-4560
Cobalt Hexacyanoferrate on BiVO₄ Photoanodes for Robust Water Splitting
F. Hegner, I. Herraiz-Cardona, D. Cardenas-Morcoso, N. Lopez, J.R. Galan-Mascaros, S. Gimenez
ACS Appl. Mater. Interfaces 2017, 9, 43, 37671-37681
Mechanism of ethylene oxychlorination over ruthenium oxide
M.D. Higham, M. Scharfe, M. Capdevila-Cortada, J. Pérez-Ramírez , N. López.
J. Catal. 2017, 353, 171-180
Shape Control in Concave Metal Nanoparticles by Etching
Q. Li, M. Rellán-Piñeiro, N. Almora-Barrios, M. García-Ratés, I.N. Remediakis, N. López
Nanoscale 2017, 9, 13089-13094
Ternary Ni-Co-P Nanoparticles and Their Hybrids with Graphene as Noble-metal-free Catalysts to Boost the Hydrolytic Dehydrogenation of Ammonia-Borane
C. Hou, Q. Li, C. Wang, C. Peng, Q. Chen, H. Ye, W. Fu, C. Che, N. Lopez, Y. Chen
Energy Environ. Sci. 2017, 10, 1770-1776
Comparative single atom heterogeneous catalysts (SAHCs) on different platforms: a theoretical approach
E. Fako, Z. Łodziana, N. López
Catal. Sci. Technol. 2017, 4285-4293
Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis
D. Albani, M. Capdevila-Cortada, G. Vilé, S. Mitchell, O. Martin, N. López, J. Pérez-Ramírez
Angew. Chem. Int. Ed. 2017, 10755-10760
Tailoring the framework composition of carbon nitride to improve the catalytic efficiency of the stabilised palladium atoms
E. Vorobyeva, Z. Chen, S. Mitchell, R.K. Leary, P Midgley, J.M. Thomas, R. Hauert, E. Fako, N. López, J. Pérez-Ramírez
J. Mater. Chem. A 2017, 5, 16393-16403
Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)
M. García-Ratés, R. García-Muelas, N. López
J. Phys. Chem. C 2017, 21 (25), 13803–13809
Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-valerolactone D. Albani, Q. Li, G. Vilé, S. Mitchell, N. Almora-Barrios, P.T. Witte, N. López, J. Pérez-Ramírez
Green Chem. 2017, 19, 2361-2370
Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles
N. Almora-Barrios, I. Cano, P.W.N.M. van Leeuwen, N. López
ACS Catal. 2017, 7 (6), 3949-3954
Gold-ligand catalyzed selective hydrogenation of alkynes into cis-alkenes via H2 heterolytic activation by frustrated Lewis pairs
J.L. Fiorio, N. López, L.M. Rossi.
ACS Catal. 2017, 7, 2973-2980
Stabilization of Single Metal Atoms on Graphitic Carbon Nitride
Z. Chen, S. Mitchell, E. Vorobyeva, R. K. Leary, R. Hauert, T. Furnival, Q. M. Ramasse, J. M. Thomas, P. A. Midgley, D. Dontsova, M. Antonietti, S. Pogodin, N. López, J. Pérez-Ramírez.
Adv. Funct. Mater. 2017, 27, 1605785
Hybrid Palladium Nanoparticles for Direct Hydrogen Peroxide Synthesis: The Key Role of the Ligand
G.M. Lari, B. Puértolas, M. Shahrokhi, N. López, J. Pérez-Ramírez Angew. Chem., Intl. Ed. 2017, 56 (7), 1775-1779