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RESEARCH PAPER · ACS Catalysis · 2016

CO2 Activation on Ni/γ–Al2O3 Catalysts by First-Principles Calculations: From Ideal Surfaces to Supported Nanoparticles

Marius‐Christian Silaghi, Aleix Comas‐Vives, Christophe Copéret

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CO2 Activation on Ni/γ–Al2O3 Catalysts by First-Principles Calculations: From Ideal Surfaces to Supported NanoparticlesOriginalOrigin of the Excellent Performance of Ru on Nitrogen‐Doped Carbon Nanofibers for CO2 Hydrogenation to CH443Effect of transition metal-doped Ni(211) for CO dissociation: Insights from DFT calculations15Activation of CO 2 by supported Cu clusters69Hexagonal boron nitride supported mesoSiO 2 -confined Ni catalysts for dry reforming of methane106Understanding surface site structures and properties by first principles calculations: an experimental point of view!18CO 2 ‐to‐Methanol Hydrogenation on Zirconia‐Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface649CO 2 ‐to‐Methanol Hydrogenation on Zirconia‐Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface62Impact of Surface Charging on Catalytic Processes32Biomass derivatives in heterogeneous catalysis : adsorption, reactivity and support from first principles0Role of Coordination Number, Geometry, and Local Disorder on 27Al NMR Chemical Shifts and Quadrupolar Coupling Constants: Case Study with Aluminosilicates44Contrasting the Role of Ni/Al 2 O 3 Interfaces in Water–Gas Shift and Dry Reforming of Methane251Enhanced Catalytic Activity of Iron‐Promoted Nickel on γ‐Al 2 O 3 Nanosheets for Carbon Dioxide Methanation29DFT insight into the support effect on the adsorption and activation of key species over Co catalysts for CO2 methanation48Selective hydrogenation of CO 2 to methanol catalyzed by Cu supported on rod-like La 2 O 2 CO 381Effect of plasma-induced surface charging on catalytic processes: application to CO 2 activation92Unravelling structure sensitivity in CO2 hydrogenation over nickel633Facet effect on CO2 adsorption, dissociation and hydrogenation over Fe catalysts: Insight from DFT77Improved stability of Y2O3 supported Ni catalysts for CO2 methanation by precursor-determined metal-support interaction161Interfacial stability, electronic property, and surface reactivity of α-MoO3/γ-Al2O3 composites: DFT and DFT + U calculations18Theoretical Insights into the Role of Metal–Support Interactions of an Al2O3-Supported Ru4 Cluster in CO2 Dissociation12Effect of oxide additives on the hydrotalcite derived Ni catalysts for CO2 reforming of methane140Oxidation behavior of Ni/Al 2 O 3 catalyst in nonthermal plasma-enabled catalysis30Ru/Al2O3 catalyzed CO2 hydrogenation: Oxygen-exchange on metal-support interfaces124Catalytic CO2 reduction by palladium-decorated silicon–hydride nanosheets159Plasma-Enabled Dry Methane Reforming15Effect of support materials on the performance of Ni-based catalysts in tri-reforming of methane118Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles44Ni Single Atom Catalysts for CO2 Activation483Energetics of ethanol and carbon dioxide adsorption on anatase, rutile, and γ-alumina nanoparticles10Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity11The renaissance of the Sabatier reaction and its applications on Earth and in space630Corrosion Engineering To Synthesize Ultrasmall and Monodisperse Alloy Nanoparticles Stabilized in Ultrathin Cobalt (Oxy)hydroxide for Enhanced Electrocatalysis18New insights into CO2 methanation mechanisms on Ni/MgO catalysts by DFT calculations: Elucidating Ni and MgO roles and support effects151First-principles-based multiscale modelling of heterogeneous catalysis339CO 2 Hydrogenation on Cu/Al 2 O 3 : Role of the Metal/Support Interface in Driving Activity and Selectivity of a Bifunctional Catalyst202CO 2 Hydrogenation on Cu/Al 2 O 3 : Role of the Metal/Support Interface in Driving Activity and Selectivity of a Bifunctional Catalyst29The stability and oxidation of supported atomic-size Cu catalysts in reactive environments18Direct CO2 hydrogenation to light olefins by suppressing CO by-product formation101Evaluating the accuracy of common γ-Al2O3 structure models by selected area electron diffraction from high-quality crystalline γ-Al2O391Understanding supported noble metal catalysts using first-principles calculations18Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4/Al2O3) by means of Density Functional Theory12Plasma-chemical promotion of catalysis for CH 4 dry reforming: unveiling plasma-enabled reaction mechanisms68Site-specific catalytic activities to facilitate solvent-free aerobic oxidation of cyclohexylamine to cyclohexanone oxime over highly efficient Nb-modified SBA-15 catalysts16Solid solutions in reductive environment – A case study on improved CO2 hydrogenation to methane on cobalt based catalysts derived from ternary mixed metal oxides by modified reducibility49Critical Role of Interfacial Sites between Nickel and CeO 2 Support in Dry Reforming of Methane: Revisit of Reaction Mechanism and Origin of Stability63Identification of active sites in CO2 activation on MgO supported Ni cluster36Effective thermocatalytic carbon dioxide methanation on Ca-inserted NiTiO3 perovskite63Probing the Local Bonding at the Pt/γ-Al2O3 Interface11Development of highly selective In2O3/ZrO2 catalyst for hydrogenation of CO2 to methanol: An insight into the catalyst preparation method23Exploiting two-dimensional morphology of molybdenum oxycarbide to enable efficient catalytic dry reforming of methane135Inverse ZrO2/Cu as a highly efficient methanol synthesis catalyst from CO2 hydrogenation502CO 2 activation and dissociation on In 2 O 3 (110) supported Pd n Pt (4−n) ( n = 0–4) catalysts: a density functional theory study17Mechanistic and multiscale aspects of thermo-catalytic CO 2 conversion to C 1 products103Reduction of N 2 to NH 3 by TiO 2 -supported Ni cluster catalysts: a DFT study31Simple mechanisms of CH 4 reforming with CO 2 and H 2 O on a supported Ni/ZrO 2 catalyst7Improved performance of Ni/Al2O3 catalyst deriving from the hydrotalcite precursor synthesized on Al2O3 support for dry reforming of methane69Superior 3DOM Y2Zr2O7 supports for Ni to fabricate highly active and selective catalysts for CO2 methanation18Optimizing Active Sites for High CO Selectivity during CO2 Hydrogenation over Supported Nickel Catalysts234Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion45Ni-Foam-Structured Ni–Al2O3 Ensemble as an Efficient Catalyst for Gas-Phase Acetone Hydrogenation to Isopropanol41CO2-mediated oxidative dehydrogenation of light alkanes to olefins: Advances and perspectives in catalyst design and process improvement107Dynamics and Site Isolation: Keys to High Propane Dehydrogenation Performance of Silica-Supported PtGa Nanoparticles68Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO 2 Hydrogenation on Ni(111)55Kinetic Assessment of the Dry Reforming of Methane over a Ni–La 2 O 3 Catalyst69A theoretical overview on the prevention of coking in dry reforming of methane using non-precious transition metal catalysts81Impacts of the Catalyst Structures on CO2 Activation on Catalyst Surfaces170Advances in studies of the structural effects of supported Ni catalysts for CO 2 hydrogenation: from nanoparticle to single atom catalyst117Combination of atmospheric pressure plasma with catalysts for dry reforming of methane to value-added chemicals2Efficient Role of Nanosheet-Like Pr 2 O 3 Induced Surface-Interface Synergistic Structures over Cu-Based Catalysts for Enhanced Methanol Production from CO 2 Hydrogenation29Plasma-Catalytic Methanol Synthesis from CO2 Hydrogenation over a Supported Cu Cluster Catalyst: Insights into the Reaction Mechanism185Mechanism of Methanol Synthesis from CO2 Hydrogenation over Pt8/In2O3 Catalysts: A Combined Study on Density Functional Theory and Microkinetic Modeling25CO2 methanation over γ-Al2O3 nanosheets-stabilized Ni catalysts: Effects of MnOx and MoOx additives on catalytic performance and reaction pathway22Mechanisms of CO2 hydrogenative conversion on supported Ni/ZrO2 catalyst9Does CO2 Oxidize Ni Catalysts? A Quick X-ray Absorption Spectroscopy Answer36Role of interfacial oxygen vacancies in low-loaded Au-based catalysts for the low-temperature reverse water gas shift reaction107Surface Acidity/Basicity and Oxygen Defects of Metal Oxide: Impacts on Catalytic Performances of CO2 Reforming and Hydrogenation Reactions40Mechanochemical Synthesis of Bimetallic NiCo Supported on a CeO2 Catalyst with Less Metal Loading for Non-Thermal Plasma Catalytic CO2 Hydrogenation19Potential of nickel nanoclusters supported on α -Al 2 O 3 (0001) surface for CO 2 capture, energy production, and dry reforming of methane13Exceptional Anisotropic Noncovalent Interactions in Ultrathin Nanorods: The Terminal σ-Hole26Adsorption and decomposition of CO2 on γ-Al2O3(1 0 0): First-principles investigation26Identifying magic-number structures of supported sub-nano Ni clusters and the influence of hydrogen coverage: a density functional theory based particle swarm optimization investigation8Molybdenum-Doping Promoted Surface Oxygen Vacancy of Ceo2 for Enhanced Low-Temperature Co2 Methanation Over Ni-Ceo2 Catalysts1Oxygen vacancy promoted carbon dioxide activation over Cu/ZrO 2 for CO 2 -to-methanol conversion38Modulation Engineering: Stimulation Design for Enhanced Kinetic Information from Modulation-Excitation Experiments on Catalytic Systems16New insights into the mechanism of reactive adsorption desulfurization on Ni/ZnO catalysts: Theoretical evidence showing the existence of interfacial sulfur transfer pathway and the essential role of hydrogen7Cadmium as a Robust and Novel Promoter over Ni@γ-Al2O3Catalysts in Dry Methane Reforming15Tuning CO2 methanation selectivity via MgO/Ni interfacial sites24CO2 methanation on γ-Al2O3 nanoparticles from waste aluminium: Effect of Ba promoter on sulfur impurities8Interface mediated CO2 hydrogenation on inverse supported ZrO2/Ni(1 1 1) nanocluster catalyst6Theoretical Design of Core–Shell 3d-Metal Nanoclusters for Efficient Hydrogen-Evolving Reaction35Photo-/electrocatalytic approaches to CO2 conversion on Cu2O-based catalysts28First-principles lattice dynamics and thermodynamic properties of α-, θ-, κ- and γ-Al2O3 and solid state temperature-pressure phase diagram58Selective Reduction of Co2 to Co Over Alumina-Supported Catalysts of Group 5 Transition Metal Carbides0Dynamic electrification steers the selectivity of CO2 hydrogenation15Modulating selectivity in CO2 Methanation through Rhodium catalysts supported on Zirconia-Chemically grafted SBA-159Molybdenum-doping promoted surface oxygen vacancy of CeO2 for enhanced low-temperature CO2 methanation over Ni-CeO2 catalysts31Unravelling CO Activation on Flat and Stepped Co Surfaces: A Molecular Orbital Analysis21Engineering the interfaces in MgO-modified Ni/Al2O3 for CO2 methanation18Charge Transfer Drives Hydrogen Adsorption, Spillover, and Hydroxylation at the Pt/γ-Al2O3 Interface18CO2 Activation and Dissociation on Exsolved Ni/La2O3 Catalysts: A First-Principles Study7Selective reduction of CO2 to CO over alumina-supported catalysts of group 5 transition metal carbides6Optimal design of PdAu/In2O3 catalysts for CO2 hydrogenation1Cu(111)-supported W3Ox clusters: Stoichiometry and symmetry effects on CO2 activation and dissociation0Mechanistic insight into the catalytic activities of metallic sites on nitrogen-doped graphene quantum dots for CO2 hydrogenation2A Comprehensive Theoretical Study of the Mechanism for Dry Reforming of Methane on a Ni4/ZrO2(101) Catalyst Under External Electric Fields: The Role of Interface and Oxygen Vacancy45Enhancing CO2 hydrogenation to light olefins over Fe-Zr catalysts derived from MOF-808: Effect of thermal treatment conditions5Conceptual unification of mechanism-guided catalyst design for CO2 conversion to C1 products in thermal and plasma catalysis5Non-thermal plasma-assisted dry reforming of methane: catalyst design, in situ characterization and hybrid system development11Ga-doped Cu/γ-Al2O3 bifunctional interface sites promote the direct hydrogenation of CO2 to DME4Production of Sustainable Synthetic Natural Gas from Carbon Dioxide and Renewable Energy Catalyzed by Carbon-Nanotube-Supported Ni and ZrO2 Nanoparticles2Study on the Mechanism of Ni/γ-Al 2 O 3 Catalyst Surface and Interface in the Dry Reforming of Methane0Enhanced plasma-catalytic CO2 conversion over bimetallic CeNi/γ-Al2O3 and CoNi/γ-Al2O3 catalysts1Flame Synthesized Ni – CeO2 Catalysts for low-temperature CO2 methanation: Size-dependent selectivity revealed by operando spectroscopy3Composition-dependent catalytic transition in NixMg1-xO via reduction-driven surface reorganization for low-temperature CO2 methanation0Understanding the synergistic role of Ni/Pt doping and γ-Al2O3 support in tuning CO2 adsorption and activation on Cu13 nanoclusters0Hydrogen Generation by Hydrolysis of NaBH 4 with Co─B/Sepiolite and Co─B/γ‐Al 2 O 3 Catalysts0Dry reforming of methane via plasma-catalysis: Interplay between plasma, active metal, support, and reactor configuration0

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  1. Origin of the Excellent Performance of Ru on Nitrogen‐Doped Carbon Nanofibers for CO2 Hydrogenation to CH4

    ChemSusChem · 2016-12-06

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  2. Effect of transition metal-doped Ni(211) for CO dissociation: Insights from DFT calculations

    Applied Surface Science · 2016-12-11

    Kuiwei Yang, Minhua Zhang, Yingzhe Yu

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  3. Activation of CO 2 by supported Cu clusters

    Physical Chemistry Chemical Physics · 2017-01-01

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  4. Hexagonal boron nitride supported mesoSiO 2 -confined Ni catalysts for dry reforming of methane

    Chemical Communications · 2017-01-01

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  5. Understanding surface site structures and properties by first principles calculations: an experimental point of view!

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  6. CO 2 ‐to‐Methanol Hydrogenation on Zirconia‐Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface

    Angewandte Chemie International Edition · 2017-01-23

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  7. CO 2 ‐to‐Methanol Hydrogenation on Zirconia‐Supported Copper Nanoparticles: Reaction Intermediates and the Role of the Metal–Support Interface

    Angewandte Chemie · 2017-02-14

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  8. Impact of Surface Charging on Catalytic Processes

    arXiv (Cornell University) · 2017-06-27

    Kristof M. Bal, Stijn Huygh, Erik Cornelis Neyts

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  9. Biomass derivatives in heterogeneous catalysis : adsorption, reactivity and support from first principles

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  10. Role of Coordination Number, Geometry, and Local Disorder on 27Al NMR Chemical Shifts and Quadrupolar Coupling Constants: Case Study with Aluminosilicates

    The Journal of Physical Chemistry C · 2017-08-15

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  11. Contrasting the Role of Ni/Al 2 O 3 Interfaces in Water–Gas Shift and Dry Reforming of Methane

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  12. Enhanced Catalytic Activity of Iron‐Promoted Nickel on γ‐Al 2 O 3 Nanosheets for Carbon Dioxide Methanation

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  13. DFT insight into the support effect on the adsorption and activation of key species over Co catalysts for CO2 methanation

    Journal of CO2 Utilization · 2017-12-26

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  14. Selective hydrogenation of CO 2 to methanol catalyzed by Cu supported on rod-like La 2 O 2 CO 3

    Catalysis Science & Technology · 2018-01-01

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  15. Effect of plasma-induced surface charging on catalytic processes: application to CO 2 activation

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  16. Unravelling structure sensitivity in CO2 hydrogenation over nickel

    Nature Catalysis · 2018-01-29

    Charlotte Vogt, Esther Groeneveld, Gerda Kamsma, Maarten Nachtegaal, Li Ping Lu, Christopher J. Kiely, Peter H. Berben, Florian Meirer, Bert Marc Weckhuysen

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  17. Facet effect on CO2 adsorption, dissociation and hydrogenation over Fe catalysts: Insight from DFT

    Journal of CO2 Utilization · 2018-05-10

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  18. Improved stability of Y2O3 supported Ni catalysts for CO2 methanation by precursor-determined metal-support interaction

    Applied Catalysis B: Environmental · 2018-06-07

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  19. Interfacial stability, electronic property, and surface reactivity of α-MoO3/γ-Al2O3 composites: DFT and DFT + U calculations

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  20. Theoretical Insights into the Role of Metal–Support Interactions of an Al2O3-Supported Ru4 Cluster in CO2 Dissociation

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  21. Effect of oxide additives on the hydrotalcite derived Ni catalysts for CO2 reforming of methane

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  22. Oxidation behavior of Ni/Al 2 O 3 catalyst in nonthermal plasma-enabled catalysis

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  23. Ru/Al2O3 catalyzed CO2 hydrogenation: Oxygen-exchange on metal-support interfaces

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  24. Catalytic CO2 reduction by palladium-decorated silicon–hydride nanosheets

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  25. Plasma-Enabled Dry Methane Reforming

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  26. Effect of support materials on the performance of Ni-based catalysts in tri-reforming of methane

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  27. Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles

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  28. Ni Single Atom Catalysts for CO2 Activation

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  29. Energetics of ethanol and carbon dioxide adsorption on anatase, rutile, and γ-alumina nanoparticles

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  30. Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity

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  31. The renaissance of the Sabatier reaction and its applications on Earth and in space

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  32. Corrosion Engineering To Synthesize Ultrasmall and Monodisperse Alloy Nanoparticles Stabilized in Ultrathin Cobalt (Oxy)hydroxide for Enhanced Electrocatalysis

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  33. New insights into CO2 methanation mechanisms on Ni/MgO catalysts by DFT calculations: Elucidating Ni and MgO roles and support effects

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  34. First-principles-based multiscale modelling of heterogeneous catalysis

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  35. CO 2 Hydrogenation on Cu/Al 2 O 3 : Role of the Metal/Support Interface in Driving Activity and Selectivity of a Bifunctional Catalyst

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  36. CO 2 Hydrogenation on Cu/Al 2 O 3 : Role of the Metal/Support Interface in Driving Activity and Selectivity of a Bifunctional Catalyst

    Angewandte Chemie · 2019-07-22

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  37. The stability and oxidation of supported atomic-size Cu catalysts in reactive environments

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  38. Direct CO2 hydrogenation to light olefins by suppressing CO by-product formation

    Fuel Processing Technology · 2019-08-21

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  39. Evaluating the accuracy of common γ-Al2O3 structure models by selected area electron diffraction from high-quality crystalline γ-Al2O3

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  40. Understanding supported noble metal catalysts using first-principles calculations

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  41. Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4/Al2O3) by means of Density Functional Theory

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  42. Plasma-chemical promotion of catalysis for CH 4 dry reforming: unveiling plasma-enabled reaction mechanisms

    Physical Chemistry Chemical Physics · 2020-01-01

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  43. Site-specific catalytic activities to facilitate solvent-free aerobic oxidation of cyclohexylamine to cyclohexanone oxime over highly efficient Nb-modified SBA-15 catalysts

    Catalysis Science & Technology · 2020-01-01

    Wei Ding, Haoyu Peng, Wenzhou Zhong, Liqiu Mao, Dulin Yin

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  44. Solid solutions in reductive environment – A case study on improved CO2 hydrogenation to methane on cobalt based catalysts derived from ternary mixed metal oxides by modified reducibility

    Journal of Catalysis · 2020-01-20

    Tanja Franken, Jasmin Terreni, Andreas Borgschulte, André Heel

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  45. Critical Role of Interfacial Sites between Nickel and CeO 2 Support in Dry Reforming of Methane: Revisit of Reaction Mechanism and Origin of Stability

    The Journal of Physical Chemistry C · 2020-02-13

    Zan Lian, Samson O. Olanrele, Chaowei Si, Min Yang, Bo Li

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  46. Identification of active sites in CO2 activation on MgO supported Ni cluster

    International Journal of Hydrogen Energy · 2020-03-07

    Juntian Niu, Jingyu Ran, Wenjie Qi, Zhiliang Ou, Wei He

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  47. Effective thermocatalytic carbon dioxide methanation on Ca-inserted NiTiO3 perovskite

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    Jeong Yeon, No‐Kuk Park, Myung Won Seo, Doyeon Lee, Ho-Jung Ryu, Misook Kang

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  48. Probing the Local Bonding at the Pt/γ-Al2O3 Interface

    The Journal of Physical Chemistry C · 2020-04-13

    Henry O. Ayoola, Cecile S. Bonifacio, Qing Zhu, Cheng-Han Li, Stephen D. House, Joshua J. Kas, Joerg Ralf Jinschek, John J. Rehr, Wissam Abdo Saidi, Judith C. Yang

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  49. Development of highly selective In2O3/ZrO2 catalyst for hydrogenation of CO2 to methanol: An insight into the catalyst preparation method

    Korean Journal of Chemical Engineering · 2020-10-01

    Munirah Md Zain, Maedeh Mohammadi, Naoto Kamiuchi, Abdul Rahman Mohamed

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  50. Exploiting two-dimensional morphology of molybdenum oxycarbide to enable efficient catalytic dry reforming of methane

    Nature Communications · 2020-10-02

    Alexey Kurlov, Evgeniya B. Deeva, Paula M. Abdala, Dmitry Lebedev, Athanasia Tsoukalou, Aleix Comas‐Vives, Alexey Fedorov, Christoph Rüdiger Müller

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