López Research Group Community home page
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.
During this year our activities have been centred in the analysis of selectivity in different processes but also on the study of the links between homogeneous and heterogeneouscatalyst: i.e. their similarities and differences for the same catalytic property.
Collections in this community
AB_NiCoP DOI: 10.19061/iochem-bd-1-34
No other publication derived
Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O DOI: 10.19061/iochem-bd-1-8
This dataset derived results are published in:
Manuscript title: Glycerol oxidehydration to pyruvaldehyde over silver-based catalysts for improved lactic acid production
Journal: Green Chem.
DOI: 10.1039/C6GC00894A
Additional_reactions
No other publication derived
Ammonia_Borane_Cu_Co_OH2 DOI: 10.19061/iochem-bd-1-93
No other publication derived
Au-NC DOI: 10.19061/iochem-bd-1-66
No other publication derived
Au_NC_hydrochlorination DOI: 10.19061/iochem-bd-1-74
Carbon-supported gold catalysts have the potential to replace the toxic mercuric chloride-based system applied industrially for acetylene hydrochlorination, a key technology for the manufacture of polyvinyl chloride. However, the design of an optimal catalyst is essentially hindered by the difficulties in assessing the nature of the active site. Herein, we present a platform of carbon supported gold nanostructures at a fixed metal loading, ranging from single atoms of tunable oxidation state and coordination to metallic nanoparticles, by varying the structure of functionalised carbons and use of thermal activation. While on activated carbon particle aggregation occurs progressively above 473 K, on nitrogen-doped carbon gold single atoms exhibit outstanding stability up to temperatures of 1073 K and under reaction conditions. By combining steady-state experiments, density functional theory, and transient mechanistic studies, we assess the relation between the metal speciation, electronic properties, and catalytic activity. The results indicate that the activity of gold-based catalyst correlates with the population of Au(I)Cl single atoms and the reaction follows a Langmuir-Hinshelwood mechanism. Strong interaction with HCl and thermodynamically favoured acetylene activation were identified as the key features of the Au(I)Cl sites that endow their superior catalytic performance in comparison to N-stabilised Au(III) counterparts and gold nanoparticles. Finally, we show that the carrier (activated carbon versus nitrogen-doped carbon) does not affect the catalytic response, but determines the deactivation mechanism (gold particle aggregation and pore blockage, respectively), which opens up different options for the development of stable, high-performance hydrochlorination catalysts.
This dataset derived results are published in:
Manuscript title: Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination
DOI: 10.1039/C8SC03186J
Au_NC_hydrogenation DOI: 10.19061/iochem-bd-1-79
Single‐atom heterogeneous catalysts with well‐defined architectures are promising for deriving structure–performance relationships, but the challenge lies in finely tuning the structural and electronic properties of the metal. To tackle this point, a new approach based on the surface diffusion of gold atoms on different cavities of N‐doped carbon is presented. By controlling the activation temperature, the coordination neighbors (Cl, O, N) and the oxidation state of the metal can be tailored. Semi‐hydrogenation of various alkynes on the single‐atom gold catalysts displays substrate‐dependent catalytic responses; structure insensitive for alkynols with γ‐OH and unfunctionalized alkynes, and sensitive for alkynols with α‐OH. Density functional theory links the sensitivity for alkynols to the strong interaction between the substrate and specific gold‐cavity ensembles, mimicking a molecular recognition pattern that allows to identify the cavity site and to enhance the catalytic activity.
This dataset derived results are published in:
Manuscript title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation
Journal: Angew. Chem. Int. Ed.
AuNP-SPO DOI: 10.19061/iochem-bd-1-25
This dataset derived results are published in:
Manuscript title: Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles
Journal: ACS Catal.
CeO2(100)
No other publication derived
Chirality_transfer_in_gold_nanoparticles_by_L-cysteine DOI: 10.19061/iochem-bd-1-114
No other publication derived
CO2_to_Methanol_on_In2O3 DOI: 10.19061/iochem-bd-1-63
Dataset associated with the article: "Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide". Authors: M.S. Frei, M. Capdevila-Cortada, R. García-Muelas, C. Mondelli, N. López, J.A. Stewart, D. Curulla Ferré, J. Pérez-Ramírez. J. Catal. 2018, 361, 313-321.
This dataset derived results are published in:
Manuscript title: Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide.
Journal: J. Catal.
Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 DOI: 10.19061/iochem-bd-1-81
This dataset derived results are published in:
Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3
Journal: ACS Sustain. Chem. Eng.
Collection of: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors DOI: 10.19061/iochem-bd-1-118
This dataset derived results are published in:
Manuscript title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors
Collection of: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods DOI: 10.19061/iochem-bd-1-59
This dataset derived results are published in:
Manuscript title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods
Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111) DOI: 10.19061/iochem-bd-1-19
Calculations contained in the article "Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111)". DOI 10.1021/jp502819s
This dataset derived results are published in:
Manuscript title: Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd (111)
Journal: J. Phys. Chem. C
DOI: 10.1021/jp502819s
Computational Dataset for "Evidence of radical chemistry in catalytic methane oxybromination" DOI: 10.19061/iochem-bd-1-71
This dataset derived results are published in:
Manuscript title: Evidence of radical chemistry in catalytic methane oxybromination
Journal: Nature Catalysis
CO_on_ceria(100) DOI: 10.19061/iochem-bd-1-104
No other publication derived
Database_Prussian_blue_derivatives DOI: 10.19061/iochem-bd-1-20
This dataset derived results are published in:
Manuscript title: A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory
Journal: Inorg. Chem.
Data Set for: Decarbonylation
No other publication derived
Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study DOI: 10.19061/iochem-bd-1-87
This dataset derived results are published in:
Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study
Journal: J. Phys. Chem. C
Diversity at the Water-Metal Interface: Metal, Water Thickness, and Confinement Effects. DOI: 10.19061/iochem-bd-1-1
This dataset derived results are published in:
Manuscript title: Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects
Journal: ACS Cent. Sci.
doped hematite DOI: 10.19061/iochem-bd-1-95
Calculations for Zn- and Ni-doped hematite
No other publication derived
Electrochemical_of_PNP-HHDMA DOI: 10.19061/iochem-bd-1-9
This dataset derived results are published in:
Manuscript title: Electrochemical Effects at Surfactant–Platinum Nanoparticle Interfaces Boost Catalytic Performance
Journal: ChemCatChem
Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation DOI: 10.19061/iochem-bd-1-94
This dataset derived results are published in:
Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation
Journal: ChemCatChem
Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds DOI: 10.19061/iochem-bd-1-44
This dataset derived results are published in:
Manuscript title: A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization
Journal: Green Chem.
DOI: 10.1039/C7GC02692G
Fe-MOF-5 DOI: 10.19061/iochem-bd-1-130
No other publication derived
Glucose_and_Mannose hydrogenation to sorbitol and mannitol DOI: 10.19061/iochem-bd-1-16
Calculation of 'Catalyst and Process Design for the Continuous Manufacture of Rare Sugar Alcohols by Epimerization– Hydrogenation of Aldoses'
This dataset derived results are published in:
Manuscript title: Catalyst and Process Design for the Continuous Manufacture of rare Sugar Alcohols by Epimerization–Hydrogenation of Aldoses
Glycerol_Conversion_to_propylene
No other publication derived
Heterostructure_Fe2O3-Fe2TiO5-CoFe-PB
No other publication derived
Hydrogenation of nitroaromatics to aniline on Pt(111), Pt3Pb(111), and Pt(111)-HHDMA
This dataset derived results are published in:
Manuscript title: Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics
Journal: ACS Catal.
In2O3Pd DOI: 10.19061/iochem-bd-1-106
Relevant structures for the CP (co-precipitation) and DI (dry impregnation) catalysts obtained from Pd-doped In2O3 for the CO2 reduction to methanol.
No other publication derived
In2O3-SEC DOI: 10.19061/iochem-bd-1-46
This dataset derived results are published in:
Manuscript title: Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis
Journal: Angew. Chem. Int. Ed.
ITN_workshop
No other publication derived
Levulinic Acid hydrogenation to Gamma-Valerolatone DOI: 10.19061/iochem-bd-1-15
This dataset derived results are published in:
Manuscript title: Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-alerolactone
Journal: Green Chem.
DOI: 10.1039/c6gc02586b
lignin_depolymerization DOI: 10.19061/iochem-bd-1-52
No other publication derived
Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database DOI: 10.19061/iochem-bd-1-37
Dataset for: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database. By: Qiang Li, Rodrigo García-Muelas, and Núria López. Nature Communications., 2018, 9, 526.
This dataset derived results are published in:
Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Journal: Nat. Commun.
M-N4-C_systems_ DOI: 10.19061/iochem-bd-1-115
No other publication derived
Multiatomic_Pd_catalysts DOI: 10.19061/iochem-bd-1-122
This dataset derived results are published in:
Manuscript title: Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts
Journal: Angew. Chem. Int. Ed.
Ni100
No other publication derived
NiO DOI: 10.19061/iochem-bd-1-100
No other publication derived
palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation DOI: 10.19061/iochem-bd-1-57
No other publication derived
Pd-P DOI: 10.19061/iochem-bd-1-70
No other publication derived
Pd SAHCs on ECN for Suzuki cross-coupling DOI: 10.19061/iochem-bd-1-76
Pd atoms anchored on exfoliated graphitic carbon nitride (Pd‑ECN) capture the best of the worlds of the homogeneous and heterogeneous catalysts, comprising a solid catalyst that matches the high chemoselectivity and broad functional group tolerance of state‑of‑the‑art homogeneous catalysts for Suzuki couplings.
This dataset derived results are published in:
Manuscript title: A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling
Journal: Nat. Nanotechnol.
Photoanodes_BiVO4_CoFe-PB DOI: 10.19061/iochem-bd-1-50
Modelling of the bismuth vanadate (BiVO4) photocatalyst, CoFe-PB (KCo[Fe(CN)6]) co-catalyst and solvated water, in order to compare the energy levels of the water-splitting system. Different calculations (GGA, GGA+U and Hybrid DFT) were done to compare different magnetic states of CoFe-PB and to find the appropriate hybrid functional.
This dataset derived results are published in:
Manuscript title: Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting
Photoanodes_Fe2O3_CoFe-PB DOI: 10.19061/iochem-bd-1-51
No other publication derived
Pt@graphene(F,_OH,_H,_CN) DOI: 10.19061/iochem-bd-1-101
No other publication derived
Pt_vs_Au_single_atoms_@N_doped_graphite DOI: 10.19061/iochem-bd-1-131
No other publication derived
Pt_vs_Au_single_atoms_@N_doped_graphite
No other publication derived
Pure_metals
No other publication derived
redCO2 DOI: 10.19061/iochem-bd-1-92
Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
This dataset derived results are published in:
Manuscript title: Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
Journal: J. Phys. Chem. Lett.
RuO2_C2H4_Oxychlorination DOI: 10.19061/iochem-bd-1-38
No other publication derived
Salmeron DOI: 10.19061/iochem-bd-1-42
No other publication derived
SA_Pt/CeO2 DOI: 10.19061/iochem-bd-1-78
Accompanying data of the publication called 'Dynamic charge and oxidation state of Pt/CeO2 single atom catalyst' by N. Daelman, M. Capdevila-Cortada and N. López. Included structures are: - The pristine nO configurations - The various electron localization configurations of SA Pt-nO and each of its oxidation states (as shown in Fig. 1) - The starting structures prior to heating of the Molecular Dynamics simulations - The intermediates in the CO oxidation over Pt-2O and Pt-4O and water formation over Pt-4O (as portrayed in Fig. 4 and listed in Supplementary Table S4)
No other publication derived
Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes DOI: 10.19061/iochem-bd-1-83
No other publication derived
Shape_control_in_gold_nanoparticles_by_N-containing_ligands DOI: 10.19061/iochem-bd-1-49
No other publication derived
Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds DOI: 10.19061/iochem-bd-1-75
New mechanistic insights into the influence of the carbon nitride structure on metal stabilization.
This dataset derived results are published in:
Manuscript title: Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds
Journal: Natl Sci Rev
DOI: 10.1093/nsr/nwy048
Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001) DOI: 10.19061/iochem-bd-1-39
Structures on the paper "Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)", by Miquel García-Ratés, Rodrigo García-Muelas, and Núria López.
This dataset derived results are published in:
Manuscript title: Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)
Journal: J. Phys. Chem. C
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals DOI: 10.19061/iochem-bd-1-43
This dataset derived results are published in:
Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model
The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols DOI: 10.19061/iochem-bd-1-6
This dataset derived results are published in:
Manuscript title: The Interplay between Homogeneous and Heterogeneous Phases of PdAu Catalysts for the Oxidation of Alcohols
Journal: ACS Catal.
Truxene-FPy DOI: 10.19061/iochem-bd-1-113
No other publication derived
Untitled
No other publication derived
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