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
Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation 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-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
Journal: Nat. Commun.
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. An extension and improvement of the current collection is to be found here (https://doi.org/10.19061/iochem-bd-1-131), and is associated with the following manuscript: Kaiser, S.K., Fako, E., Manzocchi, G. et al. Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production. Nat Catal (2020). https://doi.org/10.1038/s41929-020-0431-3
This dataset derived results are published in:
Manuscript title: Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination
Journal: Chem. Sci.
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.
Automation_Transfer DOI: 10.19061/iochem-bd-1-137
No other publication derived
BiVO4_vacancies_selectivity DOI: 10.19061/iochem-bd-1-203
No other publication derived
Cation-effect-CO2-reduction DOI: 10.19061/iochem-bd-1-194
This dataset derived results are published in:
Manuscript title: Absence of CO₂ electroreduction on copper, gold and silver electrodes without metal cations in solution
Journal: Nature Catalysis
CeO2(100)
No other publication derived
ceria_plasma DOI: 10.19061/iochem-bd-1-181
No other publication derived
CH2Br2_Hydrodebromination DOI: 10.19061/iochem-bd-1-150
This dataset derived results are published in:
Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Journal: ACS Catal.
CH2Br2_Hydrodebromination_Additional DOI: 10.19061/iochem-bd-1-152
This dataset derived results are published in:
Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Journal: ACS Catal.
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.
CO-coverage DOI: 10.19061/iochem-bd-1-192
Dataset associated with the article "Correlating the CO surface coverage on Cu nanocatalysts and their C-C coupling ability during the electrochemical reduction of CO₂ via Operando Raman spectroscopy"
This dataset derived results are published in:
Manuscript title: Revealing the CO Coverage-Driven C−C Coupling Mechanism for Electrochemical CO₂ Reduction on Cu₂O Nanocubes via Operando Raman Spectroscopy
Journal: ACS Catal.
COF-bpy-Mn_for_eCO2RR DOI: 10.19061/iochem-bd-1-142
No other publication derived
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
This dataset derived results are published in:
Manuscript title: Surface Refaceting Mechanism on Cubic Ceria
Journal: J. Phys. Chem. Lett.
Covestro DOI: 10.19061/iochem-bd-1-135
No other publication derived
Covestro
No other publication derived
Cu-reconstruction DOI: 10.19061/iochem-bd-1-185
This dataset derived results are published in:
Manuscript title: Emergence of Potential-Controlled Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids under Operando CO2 Electroreduction
Journal: Nano Lett.
Cu-ZrTpmC_NO_disprop DOI: 10.19061/iochem-bd-1-160
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
descriptor_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-1-204
No other publication derived
Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass DOI: 10.19061/iochem-bd-1-42
Dataset for: Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass
This dataset derived results are published in:
Manuscript title: Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass
Journal: ChemCatChem
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
eCO2rr-CoTPP-MWCNT DOI: 10.19061/iochem-bd-1-209
No other publication derived
eFTS-nickel DOI: 10.19061/iochem-bd-1-200
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
Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper DOI: 10.19061/iochem-bd-1-159
Dataset associated with article: Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper, https://doi.org/10.1002/anie.202008289
This dataset derived results are published in:
Manuscript title: Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper
Journal: Angew. Chem. Int. Ed.
Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines DOI: 10.19061/iochem-bd-1-172
This dataset derived results are published in:
Manuscript title: Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines
Journal: Chem. Eur. J.
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_CO_nuclearity DOI: 10.19061/iochem-bd-1-197
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
Hydrodehalogenation
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.
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.
Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation DOI: 10.19061/iochem-bd-1-210
No other publication derived
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
Li-Catalyzed_Hydrosilylation DOI: 10.19061/iochem-bd-1-143
No other publication derived
lignin_depolymerization DOI: 10.19061/iochem-bd-1-52
No other publication derived
Li_Lactide_Polymer DOI: 10.19061/iochem-bd-1-187
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-MOF-74_for_OER DOI: 10.19061/iochem-bd-1-188
No other publication derived
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.
Multivalent-cation-effect-CO2-H2O-reduction DOI: 10.19061/iochem-bd-1-213
No other publication derived
Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation DOI: 10.19061/iochem-bd-1-183
This dataset derived results are published in:
Manuscript title: Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
Journal: Nat. Commun.
N-arylation_Fe_Cu-GCN DOI: 10.19061/iochem-bd-1-151
No other publication derived
NC
No other publication derived
NC DOI: 10.19061/iochem-bd-1-199
No other publication derived
Ni100
No other publication derived
NiNx-NiCx-Ni_nanoparticle-CO2r DOI: 10.19061/iochem-bd-1-168
This dataset derived results are published in:
Manuscript title: Stability and Redispersion of Ni Nanoparticles Supported on N-Doped Carbons for the CO2 Electrochemical Reduction
Journal: ACS Catal.
NiO DOI: 10.19061/iochem-bd-1-100
No other publication derived
NO single-site disproportionation on Fe-MOF-5 DOI: 10.19061/iochem-bd-1-130
Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the mechanism suggested by experiment that involves the formation of the monoanionic hyponitrite radical. The validity of the computed reaction mechanism is bolstered by impressive agreement between computed and experimental vibrational spectroscopic evidence of each reaction step. Similarly the analogous MnII-MOF-5 system indicates that the disproportionation of NO should proceed smoothly with this single-site material. These results, observed also for some homogeneous Mn(II) catalysts, indicate that heterogeneous Mn-based materials could be employed as efficient biological and industrial catalytic systems in NO disproportionation processes.
This dataset derived results are published in:
Manuscript title: Computational exploration of NO single-site disproportionation on Fe-MOF-5
Journal: Chem. Mater.
On the role of Fe species in NiOOH for oxygen evolution reaction DOI: 10.19061/iochem-bd-1-147
The Pourbaix diagram of Ni electrodes under reaction conditions presents several metastable NiOx Hy phases and Fe doping enlarges the stability area of oxyhydroxo nature. For the Ni-only phase water adsorption and intercalation can significantly lower both the surface and interface energies, and even introduce so-called negative surface energy. Thus, water can exfoliate layers leading to Fe ion adsorption on inner layers as demonstrated by ab initio molecular dynamics. These single atoms have been carefully speciated (i.e. initially prepared as Fe 2+ and Fe 3+ ) and hydrogen transfer between the H 2 O−Fe and lattice oxygen ions was observed in all ab initio molecular dynamics simulations, which is attributed to the Fe incorporation as no hydrogen transfer occurs in free water conditions. Furthermore, twelve possible oxygen evolution reaction mechanisms near Fe ions show that the main active species corresponds to the Ni 2+ , which is reduced from Ni 3+ by H transfer when a Fe 2+ adsorbs nearby, the overpotential can be significantly reduced to 0.23 V.
This dataset derived results are published in:
Manuscript title: On the role of Fe species in NiOOH for oxygen evolution reaction
Journal: ACS Catal.
Oxygen-vacancies_BiVO4 DOI: 10.19061/iochem-bd-1-133
Different types of oxygen vacancies in bismuth vanadate (BiVO4) in the bulk (2x2x2 unit cell) and on the (001) surface (2x2x1 unit cell): Localized, vacancy-trapped states and split, V-O-V bridge forming states. Calculations were performed with GGA functionals PBEsol, PBEsol+U (U = 2.5 eV) and hybrid funcitonal PBE0-10 (PBE0 with 10 % of exact exchange).
This dataset derived results are published in:
Manuscript title: Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface
Journal: J. Phys. Chem. Lett.
palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation DOI: 10.19061/iochem-bd-1-57
No other publication derived
PBA_alkali_metal_encapsulation DOI: 10.19061/iochem-bd-1-212
No other publication derived
PbAu DOI: 10.19061/iochem-bd-1-167
No other publication derived
Pd_BN_selective_semihydrogenation
No other publication derived
Pd_BN_selective_semihydrogenation DOI: 10.19061/iochem-bd-1-163
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
Propylene DOI: 10.19061/iochem-bd-1-175
Reaction network of CO₂ hydrogenation to C₁-C₄ on Cu(100), generated to understand why propylene is not produced
No other publication derived
Pt@graphene(F, OH, H, CN) DOI: 10.19061/iochem-bd-1-101
Graphene decorated with isolated single atoms (SAs) offers new vista to magnetic and spintronic devices up to single-atom catalysts. While sp atoms can be efficiently bound to graphene, d-block atoms require anchoring groups to prevent nanoparticle formation. Identification of suitable anchoring group is a challenging task because the interaction among graphene, anchoring sites and adatoms is very complex. Using density functional theory (DFT) we explored strength and nature of interactions of graphene covalently functionalized by −OH, –CN, –F, and –H groups as anchors for Pt SAs. Both theory and experiment showed that –CN groups acted as suitable ligand enabling immobilization of 3.7 wt % single Pt adatoms. The findings imply that CN functionalized graphene, i.e., cyanographene, is a perspective material for anchoring metal adatoms with potential implications as single-atom-catalysts.
This dataset derived results are published in:
Manuscript title: Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory
Journal: Appl. Mater. Today
Pt_hydrodebromination DOI: 10.19061/iochem-bd-1-179
No other publication derived
Pt_vs_Au_single_atoms_@N_doped_graphite DOI: 10.19061/iochem-bd-1-131
The intrinsic instability of highly active gold single atoms on carbon carriers hinders their industrial application in polyvinyl chloride manufacture via acetylene hydrochlorination, thwarting the replacement of toxic mercuric chloride-based catalysts. Herein, we demonstrate that platinum single atoms are substantially more stable (up to 1073 K) on carbon carriers than their gold counterparts (up to 473 K), enabling facile and scalable preparation and precise tuning of their coordination environment by simple temperature control. By combining kinetic analysis, advanced characterization, and density functional theory, we assess how the Pt speciation determines the catalytic performance and thereby identify Pt(II)−Cl as the active site, being three times more active than Pt nanoparticles. Finally, we show that Pt single atoms exhibit unprecedented stability in acetylene hydrochlorination and ultimately achieve higher space-time-yields than state-of-the-art Au single-atom systems, giving new prospects for sustainable vinyl chloride production.
This dataset derived results are published in:
Manuscript title: Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production
Journal: Nature Catalysis
Pt_vs_Au_single_atoms_@N_doped_graphite
No other publication derived
Pure_metals
Dataset of the article: https://www.nature.com/articles/s41467-019-12709-1
This dataset derived results are published in:
Manuscript title: Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
Journal: Nat. Commun.
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.
redCO2_Cu-Sn DOI: 10.19061/iochem-bd-1-211
No other publication derived
redCO2_OD-Cu DOI: 10.19061/iochem-bd-1-165
Dataset produced for the investigation of CO2 reduction to C2+ products on oxide-derived copper catalysts.
This dataset derived results are published in:
Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
redCO2_Pd-In DOI: 10.19061/iochem-bd-1-207
No other publication derived
RF_COOH DOI: 10.19061/iochem-bd-1-216
No other publication derived
RuO2_C2H4_Oxychlorination DOI: 10.19061/iochem-bd-1-38
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
Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
No other publication derived
Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate DOI: 10.19061/iochem-bd-1-190
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
spinel DOI: 10.19061/iochem-bd-1-173
No other publication derived
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals DOI: 10.19061/iochem-bd-1-43
Dataset of the article: https://www.nature.com/articles/s41467-019-12709-1
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
Journal: Nat. Commun.
STM_Au_CoO
No other publication derived
TAMOF_epoxide_ring_opening
No other publication derived
TAMOF_epoxide_ring_opening DOI: 10.19061/iochem-bd-1-177
No other publication derived
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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- 2493 Methanol
- 2209 Gold
- 2018 Principal Component Analysis
- 1892 Electrochemical CO₂ reduction
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- 1578 Poly-alcohols
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