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

Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation for bromine-mediated upgrading of natural gas DOI: 10.19061/iochem-bd-1-140

No other publication derived

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.

DOI: 10.1038/s41467-019-11349-9

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.

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

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

No other publication derived

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.

DOI: 10.1021/acscatal.0c00679

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.

DOI: 10.1021/acscatal.0c00679

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.

DOI: 10.1016/j.jcat.2018.03.014

CO-coverage DOI: 10.19061/iochem-bd-1-192

No other publication derived

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.

DOI: 10.1021/acssuschemeng.8b02933

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

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

This dataset derived results are published in:

Manuscript title: Surface Refaceting Mechanism on Cubic Ceria

Journal: J. Phys. Chem. Lett.

DOI: 10.1021/acs.jpclett.0c02409

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.

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

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

DOI: 10.1002/cctc.201801271

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

eCO2rr-CoTPP-MWCNT

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

DOI: 10.1002/cctc.201601134

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.

DOI: 10.1002/anie.202008289

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.

DOI: 10.1002/chem.202003201

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

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

DOI: 10.1002/cssc.201600755

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.

DOI: 10.1021/acscatal.5b00885

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

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.

DOI: 10.1038/s41467-018-02884-y

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.

DOI: 10.1002/ange.201902136

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.

DOI: 10.1038/s41467-021-22224-x

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.

DOI: 10.1021/acscatal.0c01909

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.

DOI: 10.1021/acs.chemmater.9b02910

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.

DOI: 10.1021/acscatal.0c00304

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.

DOI: 10.1021/acs.jpclett.9b02552

palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation DOI: 10.19061/iochem-bd-1-57

No other publication derived

PbAu DOI: 10.19061/iochem-bd-1-167

No other publication derived

Pd_BN_selective_semihydrogenation DOI: 10.19061/iochem-bd-1-163

No other publication derived

Pd_BN_selective_semihydrogenation

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

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

DOI: 10.1016/j.apmt.2019.100462

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

DOI: 10.1038/s41929-020-0431-3

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.

DOI: 10.1038/s41467-019-12709-1

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.

DOI: 10.1021/acs.jpclett.8b03212

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

DOI: 10.1021/acsenergylett.0c01777

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 DOI: 10.19061/iochem-bd-1-190

No other publication derived

Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate

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

DOI: 10.1021/acs.jpcc.7b05545

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.

DOI: 10.1038/s41467-019-12709-1

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.

DOI: 10.1021/acscatal.6b00832

Truxene-FPy DOI: 10.19061/iochem-bd-1-113

No other publication derived

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No other publication derived

No other publication derived