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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.

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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.

DOI: 10.1002/ange.201805820

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.

DOI: 10.1021/acscatal.7b00355

CeO2(100)

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.

DOI: 10.1016/j.jcat.2018.03.014

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.

DOI: 10.1021/acssuschemeng.8b02933

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

DOI: 10.1021/acs.jpclett.8b00536

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

DOI: 10.1038/s41929-018-0071-z

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.

DOI: 10.1021/acs.inorgchem.6b02200

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

DOI: 10.1021/acs.jpcc.8b06880

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.

DOI: 10.1021/acscentsci.5b00349

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

DOI: 10.1002/cctc.201601134

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

DOI: 10.1002/cctc.201801430R2

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

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

DOI: 10.1002/cssc.201600755

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.

DOI: 10.1021/acscatal.5b00885

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.

This dataset derived results are published in:

Manuscript title: Atomic dispersion via synthetic control to maximize the promotional effect of Pd on In2O3 in CO2-based methanol production

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.

DOI: 10.1002/anie.201704999

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.

DOI: 10.1038/s41467-018-02884-y

Molecular_fragments DOI: 10.19061/iochem-bd-1-43

No other publication derived

Multiatomic_Pd_catalysts

No other publication derived

Multiatomic_Pd_catalysts

No other publication derived

Ni100

No other publication derived

NiO DOI: 10.19061/iochem-bd-1-100

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.

DOI: 10.1038/s41565-018-0167-2

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

DOI: 10.1021/acsami.7b09449

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

redCO2 DOI: 10.19061/iochem-bd-1-92

No other publication derived

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

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

DOI: 10.1021/acs.jpcc.7b05545

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.

DOI: 10.1021/acscatal.6b00832

Untitled

No other publication derived

No other publication derived

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