Catalysis Theory Center

Publications

Publications per year 2018 2020 2021 2022 2023

• 125 Journal article
• 2 Book chapter
• 2 Patent
• 1 Comment/debate
• 1 More
  • 1 Letter

Publications per year

Publications per year

Search results

• 2022

  Understanding Activity Trends in Furfural Hydrogenation on Transition Metal Surfaces

  Liu, S., Govindarajan, N. & Chan, K., 2022, In: ACS Catalysis. 12, p. 12902−12910

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Hydrogenation 100%
  • Furfural 87%
  • Surface 62%
  • Furfuryl Alcohol 50%
  • Metal 50%

• Understanding the complementarities of surface-enhanced infrared and Raman spectroscopies in CO adsorption and electrochemical reduction

  Chang, X., Vijay, S., Zhao, Y., Oliveira, N. J., Chan, K. & Xu, B., 2022, In: Nature Communications. 13, 1, 12 p., 2656.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Surface Property 100%
  • Infrared Spectroscopy 100%
  • Surface 100%
  • Raman Spectroscopy 88%
  • Copper 44%
  6 Downloads (Pure)

• Understanding the reaction mechanism of Kolbe electrolysis on Pt anodes

  Liu, S., Govindarajan, N., Prats, H. & Chan, K., 2022, In: Chem Catalysis. 2, 5, p. 1100-1113

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Kolbe Electrolysis 100%
  • Anode 75%
  • Density Functional Theory 25%
  • Rate-Determining Step 25%
  • Carboxylic Acid 25%

• Using pH Dependence to Understand Mechanisms in Electrochemical CO Reduction

  Kastlunger, G., Wang, L., Govindarajan, N., Heenen, H. H., Ringe, S., Jaramillo, T., Hahn, C. & Chan, K., 2022, In: ACS Catalysis. 12, 8, p. 4344-4357

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Rate 100%
  • Reduction 50%
  • Chemical Reaction 50%
  • Potential 50%
  • Chemical Reaction Product 50%

• Why ZnO is the Support for Cu in Methanol Synthesis? A Systematic Study of the Strong Metal Support Interactions

  Elnabawy, A. O., Schimmenti, R., Cao, A. & Nørskov, J. K., 2022, In: ACS Sustainable Chemistry and Engineering. 10, p. 1722-1730

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Surface 100%
  • ZnO 100%
  • Methanol Synthesis 75%
  • Metal 75%
  • Oxide 50%
• 2021

  3d Transition-Metal-Mediated Columbite Nanocatalysts for Decentralized Electrosynthesis of Hydrogen Peroxide

  Liu, C., Li, H., Chen, J., Yu, Z., Ru, Q., Li, S., Henkelman, G., Wei, L. & Chen, Y., 1 Apr 2021, In: Small. 17, 13, 12 p., 2007249.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Transition Element 100%
  • Transition Metal Oxide 100%
  • Application 75%
  • Catalyst 75%
  • Hydrogen Peroxide 50%

• Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces

  Li, H., Kelly, S., Guevarra, D., Wang, Z., Wang, Y., Haber, J. A., Anand, M., Gunasooriya, G. T. K. K., Abraham, C. S., Vijay, S., Gregoire, J. M. & Nørskov, J. K., 2021, In: Nature Catalysis. 4, 6, p. 463-468

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Transition Metal Oxide 100%
  • Oxygen Reduction Reaction 22%
  • Oxide Surface 22%
  • Chemical Bond 11%
  • Oxygen Atom 5%

• An electro-activated bimetallic zinc-nickel hydroxide cathode for supercapacitor with super-long 140,000 cycle durability

  Huang, Z. H., Sun, F. F., Yuan, Z. Y., Sun, W., Jia, B., Li, H., Li, H. & Ma, T., 2021, In: Nano Energy. 82, 11 p., 105727.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Hydroxide 100%
  • Asymmetric Supercapacitor 57%
  • Supercapacitors 57%
  • Nanosheet 42%
  • Stability 42%

• A small change in the local atomic environment for a big improvement in single-atom catalysis

  Li, H., Yu, B., Zhuang, Z., Sun, W., Jia, B. & Ma, T., 2021, In: Journal of Materials Chemistry A. 9, 7, p. 4184-4192

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxide 100%
  • Density 66%
  • Catalysis 33%
  • Catalyst 33%
  • Electrode 33%

• Chlorine-anion doping induced multi-factor optimization in perovskties for boosting intrinsic oxygen evolution

  Zhu, Y., Lin, Q., Wang, Z., Qi, D., Yin, Y., Liu, Y., Zhang, X., Shao, Z. & Wang, H., 2021, In: Journal of Energy Chemistry. 52, p. 115-120

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Perovskites 100%
  • Oxygen Evolution 75%
  • Chlorine 50%
  • Doping 50%
  • Anion 37%

• Effect of different monomer precursors with identical functionality on the properties of the polymer network

  Torres-Knoop, A., Schamboeck, V., Govindarajan, N., Iedema, P. D. & Kryven, I., 2021, In: Communications Materials. 2, 9 p., 50.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Functionality 100%
  • Networks 50%
  • Polymer 25%
  • Elastic Moduli 25%
  • Percolation 25%
  5 Downloads (Pure)

• Electrochemical ammonia synthesis

  Andersen, S. Z., Chorkendorff, I., Chakraborty, D., Vesborg, P. C. K., Kibsgaard, J., Nørskov, J. K. & Bukas, V. J., 10 Sep 2021, IPC No. C25C 1/ 02 A I, Patent No. WO2021176041, 5 Mar 2021, Priority date 5 Mar 2020, Priority No. EP20200161234

  Research output: Patent

  Open Access

  File

  • Cathode 100%
  • Lithium 40%
  • Cell 20%
  106 Downloads (Pure)

• Electrochemical oxidation of molecular nitrogen to nitric acid: towards a molecular level understanding of the challenges

  Anand, M., Abraham, C. S. & Norskov, J. K., 2021, In: Chemical Science. 12, 18, p. 6442-6448

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Chemical Reaction 100%
  • Dioxygen 80%
  • Catalyst 80%
  • Ammonia 60%
  • Oxidation Reaction 60%
  139 Downloads (Pure)

• Electronic tuning of SrIrO₃ perovskite nanosheets by sulfur incorporation to induce highly efficient and long-lasting oxygen evolution in acidic media

  You, M., Gui, L., Ma, X., Wang, Z., Xu, Y., Zhang, J., Sun, J., He, B. & Zhao, L., 2021, In: Applied Catalysis B: Environmental. 298, 10 p., 120562.

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen Evolution 100%
  • Perovskites 66%
  • Electrocatalysts 50%
  • Nanosheet 33%
  • Theoretical Calculation 16%

• Enhancement of lithium-mediated ammonia synthesis by addition of oxygen

  Li, K., Andersen, S. Z., Statt, M. J., Saccoccio, M., Bukas, V. J., Krempl, K., Sažinas, R., Pedersen, J. B., Shadravan, V., Zhou, Y., Chakraborty, D., Kibsgaard, J., Vesborg, P. C. K., Nørskov, J. K. & Chorkendorff, I., 2021, In: Science. 374, 6575, p. 1593-1597

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Lithium 100%
  • Nitrogen 50%
  • Dioxygen 50%
  • Reduction 33%
  • Ammonia Synthesis 33%

• Gd-induced electronic structure engineering of a NiFe-layered double hydroxide for efficient oxygen evolution

  Li, M., Li, H., Jiang, X., Jiang, M., Zhan, X., Fu, G., Lee, J. M. & Tang, Y., 2021, In: Journal of Materials Chemistry A. 9, 5, p. 2999-3006

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen Vacancy 100%
  • Ethane 83%
  • Electronic State 50%
  • Layered Double Hydroxides 50%
  • Electronic Structure 50%

• Generalizable Trends in Electrochemical Protonation Barriers

  Patel, A. M., Vijay, S., Kastlunger, G., Nørskov, J. K. & Chan, K., 2021, In: Journal of Physical Chemistry Letters. 12, 21, p. 5193-5200

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Chemical Reaction 100%
  • Energetics 50%
  • Procedure 50%
  • Analytical Method 50%
  • Density Functional Theory 25%

• How to extract adsorption energies, adsorbate-adsorbate interaction parameters and saturation coverages from temperature programmed desorption experiments

  Vijay, S., Kristoffersen, H. H., Katayama, Y., Shao-Horn, Y., Chorkendorff, I., Seger, B. & Chan, K., 2021, In: Physical Chemistry Chemical Physics. 23, 42, p. 24396-24402

  Research output: Contribution to journal › Journal article › Research › peer-review

  File

  • Desorption 100%
  • Reaction Temperature 80%
  • Adsorption Energy 60%
  • Point Group D3 60%
  • Energy 40%
  5 Downloads (Pure)

• Iminodiacetonitrile induce-synthesis of two-dimensional PdNi/Ni@carbon nanosheets with uniform dispersion and strong interface bonding as an effective bifunctional eletrocatalyst in air-cathode

  Li, Z., Li, H., Li, M., Hu, J., Liu, Y., Sun, D., Fu, G. & Tang, Y., 2021, In: Energy Storage Materials. 42, p. 118-128

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen Reduction Reaction 100%
  • Nanosheet 100%
  • Iminodiacetonitrile 100%
  • Oxygen Evolution 100%
  • Carbon 100%

• Insights into the Hydrogen Evolution Reaction on 2D Transition-Metal Dichalcogenides

  Wang, Z., Tang, M. T., Cao, A., Chan, K. & Nørskov, J. K., 2021, In: Journal of Physical Chemistry C. 126, 11, p. 5151-5158

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Hydrogen Evolution 100%
  • Chemical Activation 80%
  • Hydrogen 60%
  • Transition Element 40%
  • Adsorption Energy 40%

• Interaction of CO with Gold in an Electrochemical Environment

  Vijay, S., Hogg, T. V., Ehlers, J., Kristoffersen, H. H., Katayama, Y., Shao Horn, Y., Chorkendorff, I., Chan, K. & Seger, B., 2021, In: Journal of Physical Chemistry C. 125, 32, p. 17684-17689

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Adsorption 100%
  • Environment 80%
  • Water Type 60%
  • Surface 60%
  • Gas 40%
  39 Downloads (Pure)

• Is There Anything Better than Pt for HER?

  Hansen, J. N., Prats, H., Toudahl, K. K., Mørch Secher, N., Chan, K., Kibsgaard, J. & Chorkendorff, I., 2021, In: ACS Energy Letters. 6, 4, p. 1175-1180

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Mass Transfer 100%
  • Hydrogen 37%
  • Evolution 37%
  • Hydrogen Evolution 37%
  • Turnover Frequency 25%
  68 Downloads (Pure)

• Long-lived charged states of single porphyrin-tape junctions under ambient conditions

  Leary, E., Kastlunger, G., Limburg, B., Rincón-García, L., Hurtado-Gallego, J., González, M. T., Bollinger, G. R., Agrait, N., Higgins, S. J., Anderson, H. L., Stadler, R. & Nichols, R. J., 2021, In: Nanoscale Horizons. 6, p. 49-58

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Porphyrin 100%
  • Molecule 50%
  • Molecules 50%
  • Hysteresis 25%
  • Molecular Electronics 25%

• MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

  Brown, K., Maimaiti, Y., Trepte, K., Bligaard, T. & Voss, J., 2021, In: Journal of Computational Chemistry. 42, 28, p. 2004-2013 10 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Generalized Gradient Approximation 100%
  • Kinetic Energy 16%
  • Electronics 16%
  • Physical Constraint 8%
  • Density Functional Theory 4%
  14 Downloads (Pure)

• Methane activation on dual-atom catalysts supported on graphene

  Wu, C., Yang, W., Wang, J. J., Li, H. & Gates, I. D., 2021, In: Chemical Communications. 57, 91, p. 12127-12130

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Adsorption 100%
  • Methane 66%
  • Energy Barrier 50%
  • Chemical Activation 33%
  • Graphene 33%

• New insights on CO and CO₂ hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface

  Cao, A., Wang, Z., Li, H., Elnabawy, A. O. & Nørskov, J. K., 2021, In: Journal of Catalysis. 400, p. 325-331

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Hydrogenation 100%
  • Carbon Dioxide 85%
  • Methanol Synthesis 57%
  • Formate 42%
  • Magnesium Oxide 42%
  118 Downloads (Pure)

• Nonaqueous Solvent Adsorption on Transition Metal Surfaces with Density Functional Theory: Interaction ofN,N-Dimethylformamide (DMF), Tetrahydrofuran (THF), and Dimethyl Sulfoxide (DMSO) with Ag, Cu, Pt, Rh, and Re Surfaces

  Ludwig, T., Singh, A. R. & Nørskov, J. K., 2021, In: Journal of Physical Chemistry C. 125, 40, p. 21943-21957

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Adsorption 100%
  • Transition Element 50%
  • Dimethyl Sulfoxide 50%
  • Solvent 50%
  • Surface 50%

• Origins of the Instability of Nonprecious Hydrogen Evolution Reaction Catalysts at Open-Circuit Potential

  Wang, Z., Zheng, Y-R., Montoya, J., Hochfilzer, D., Cao, A., Kibsgaard, J., Chorkendorff, I. & Nørskov, J. K., 2021, In: ACS Energy Letters. 6, p. 2268-2274

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Catalyst 100%
  • Dissolution 66%
  • Coefficient of Performance 66%
  • Hydrogen Evolution 66%
  • Open Circuit Potential 50%
  46 Downloads (Pure)

• Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction

  Zamora Zeledón, J. A., Kamat, G. A., Gunasooriya, G. T. K. K., Nørskov, J. K., Stevens, M. B. & Jaramillo, T. F., 2021, In: ChemElectroChem. 8, 13, p. 2467-2478

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen Reduction Reaction 100%
  • Reaction Selectivity 80%
  • Anion 60%
  • Acid 60%
  • Electrolyte 40%
  20 Downloads (Pure)

• Properties and reactivity of sulfidized nanoscale zero-valent iron prepared with different borohydride amounts

  Cao, Z., Li, H., Zhang, S., Hu, Y., Xu, J. & Xu, X., 2021, In: Environmental Science: Nano. 8, 9, p. 2607-2617

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Zerovalent Iron 100%
  • Reactivity 60%
  • Reaction Selectivity 40%
  • Surface 30%
  • Procedure 20%

• Relations between Surface Oxygen Vacancies and Activity of Methanol Formation from CO₂Hydrogenation over In₂O₃Surfaces

  Cao, A., Wang, Z., Li, H. & Nørskov, J. K., 2021, In: ACS Catalysis. 11, 3, p. 1780-1786

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Methanol 100%
  • Surface 100%
  • Methanol Synthesis 66%
  • Number 66%
  • Density Functional Theory 33%

• Sulfidized Nanoscale Zero-Valent Iron: Tuning the Properties of This Complex Material for Efficient Groundwater Remediation

  Xu, J., Li, H. & Lowry, G. V., 2021, In: Accounts of Materials Research. 2, p. 420-431

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Groundwater 100%
  • Zerovalent Iron 100%
  • Contaminant 83%
  • Remediation 66%
  • Reaction Selectivity 66%

• Surface oxygen vacancies promoted Pt redispersion to single-atoms for enhanced photocatalytic hydrogen evolution

  Cai, J., Cao, A., Wang, Z., Lu, S., Jiang, Z., Dong, X. Y., Li, X. & Zang, S. Q., 2021, In: Journal of Materials Chemistry A. 9, 24, p. 13890-13897

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen Vacancy 100%
  • Atom 75%
  • Surface 50%
  • Nanoparticle 25%
  • Hydrogen Evolution 25%

• Towards constant potential modeling of CO-CO coupling at liquid water-Cu(1 0 0) interfaces

  Kristoffersen, H. H. & Chan, K., 2021, In: Journal of Catalysis. 396, p. 251-260

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Potential 100%
  • Electrolyte 80%
  • Coupling Reaction 80%
  • Procedure 60%
  • Chemical Reaction 40%

• Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction

  Zamora Zeledón, J. A., Stevens, M. B., Gunasooriya, G. T. K. K., Gallo, A., Landers, A. T., Kreider, M. E., Hahn, C., Nørskov, J. K. & Jaramillo, T. F., 2021, In: Nature Communications. 12, 1, 9 p., 620.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Alloying 100%
  • Alloy 66%
  • Electrocatalysts 66%
  • Metal 66%
  • Thin Films 33%
  40 Downloads (Pure)

• Understanding Trends in Ethylene Epoxidation on Group IB Metals

  Li, H., Cao, A. & Nørskov, J. K., 2021, In: ACS Catalysis. 11, 19, p. 12052-12057

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Ethylene 100%
  • Epoxidation 50%
  • Oxide 33%
  • Metal 33%
  • Group 33%

• Unified mechanistic understanding of CO₂ reduction to CO on transition metal and single atom catalysts

  Vijay, S., Ju, W., Brückner, S., Tsang, S. C., Strasser, P. & Chan, K., 2021, In: Nature Catalysis. 4, 12, p. 1024-1031

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Catalyst 100%
  • Carbon Dioxide Electroreduction 100%
  • Transition Element 66%
  • Carbon Dioxide 66%
  • Adsorption 66%
• 2020

  A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

  Mamun, O., Winther, K. T., Boes, J. R. & Bligaard, T., 2020, In: npj Computational Materials. 6, 1, 177.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Model 100%
  • Simulation Mode 100%
  • Prediction 75%
  • Descriptors 75%
  • Kriging 50%
  153 Downloads (Pure)

• Acetonitrile Transition Metal Interfaces from First Principles

  Ludwig, T., Singh, A. R. & Nørskov, J. K., 2020, In: Journal of Physical Chemistry Letters. 11, p. 9802-9811

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Solvent 100%
  • Acetonitrile 80%
  • Metal Interface 80%
  • Transition Element 40%
  • Metal 40%
  13 Downloads (Pure)

• Acidic Oxygen Evolution Reaction Activity-Stability Relationships in Ru-Based Pyrochlores

  Hubert, M. A., Patel, A. M., Gallo, A., Liu, Y., Valle, E., Ben-Naim, M., Sanchez, J., Sokaras, D., Sinclair, R., Nørskov, J. K., King, L. A., Bajdich, M. & Jaramillo, T. F., 2020, In: ACS Catalysis. 10, 20, p. 12182-12196

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen Evolution 100%
  • Stability 85%
  • Site 85%
  • Pyrochlore 85%
  • Dissolution 42%
  26 Downloads (Pure)

• Acid-Stable Oxides for Oxygen Electrocatalysis

  Wang, Z., Zheng, Y-R., Chorkendorff, I. & Norskov, J. K., 2020, In: ACS Energy Letters. 5, 9, p. 2905-2908

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Electrocatalysis 100%
  • Acid 100%
  • Material 75%
  • Dioxygen 50%
  • Electrocatalysts 50%
  264 Downloads (Pure)

• A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH3 Electrosynthesis

  Schwalbe, J. A., Statt, M. J., Chosy, C., Singh, A. R., Rohr, B. A., Nielander, A. C., Andersen, S. Z., McEnaney, J. M., Baker, J. G., Jaramillo, T. F., Norskov, J. K. & Cargnello, M., 2020, In: ChemElectroChem. 7, 9 p.

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Lithium 100%
  • Nitrogen 75%
  • Procedure 50%
  • Ammonia 50%
  • Surface 50%
  419 Downloads (Pure)

• Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

  Flores, R. A., Paolucci, C., Winther, K. T., Jain, A., Torres, J. A. G., Aykol, M., Montoya, J., Norskov, J. K., Bajdich, M. & Bligaard, T., 2020, In: Chemistry of Materials. 32, 13, p. 5854-5863

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Polymorphism 100%
  • Iridium 75%
  • Learning 75%
  • Oxygen Evolution 62%
  • Active Learning 62%
  28 Downloads (Pure)

• A cyclic electrochemical strategy to produce acetylene from CO₂, CH₄, or alternative carbon sources

  McEnaney, J. M., Rohr, B. A., Nielander, A. C., Singh, A. R., King, L. A., Nørskov, J. K. & Jaramillo, T. F., 2020, In: Sustainable Energy and Fuels. 4, 6, p. 2752-2759

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Acetylene 100%
  • Carbon 100%
  • Procedure 83%
  • Chemical Reaction Product 83%
  • Gas Chromatography 66%
  36 Downloads (Pure)

• A few basic concepts in electrochemical carbon dioxide reduction

  Chan, K., 2020, In: Nature Communications. 11, 1, 4 p., 5954.

  Research output: Contribution to journal › Comment/debate › Research › peer-review

  Open Access

  File

  • Mechanistic Study 100%
  • Concentration 100%
  • Carbon Dioxide Reduction 100%
  • Reduction 100%
  109 Downloads (Pure)

• Analysis of Acid-Stable and Active Oxides for the Oxygen Evolution Reaction

  Gunasooriya, G. T. K. K. & Nørskov, J. K., 2020, In: ACS Energy Letters. 5, p. 3778-3787

  Research output: Contribution to journal › Journal article › Research › peer-review

  • Oxygen Evolution 100%
  • Acid 33%
  • Electrocatalysts 22%
  • Material 22%
  • Oxide 22%

• Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

  Ludwig, T., Gauthier, J. A., Dickens, C. F., Brown, K. S., Ringe, S., Chan, K. & Nørskov, J. K., 2020, In: Journal of Physical Chemistry C. 124, 45, p. 24765-24775

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Ion 100%
  • Charge Density 85%
  • Electrolyte 71%
  • Surface 71%
  • Binding Energy 57%
  44 Downloads (Pure)

• Autonomous intelligent agents for accelerated materials discovery

  Montoya, J. H., Winther, K. T., Flores, R. A., Bligaard, T., Hummelshøj, J. S. & Aykol, M., 2020, In: Chemical Science. 11, 32, p. 8517-8532

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Heuristics 100%
  • Research Worker 100%
  • Search Space 100%
  • Simulation Mode 100%
  • Effective Optimization 100%
  100 Downloads (Pure)

• Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal-Organic Frameworks

  Sours, T., Patel, A., Nørskov, J., Siahrostami, S. & Kulkarni, A., 2020, In: Journal of Physical Chemistry Letters. 11, p. 10029-10036

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Porphyrin 100%
  • Oxygen Reduction Reaction 100%
  • Electrochemistry 66%
  • Dioxygen 66%
  • Potential 66%
  62 Downloads (Pure)

• Computational investigation of Zn-doped and undoped SrEu₂Fe₂O₇ as potential mixed electron and proton conductors

  Jin, Z., Peng, R., Xia, Y., Wang, Z. & Liu, W., 2020, In: RSC Advances. 10, 66, p. 39988-39994

  Research output: Contribution to journal › Journal article › Research › peer-review

  Open Access

  File

  • Oxygen Vacancy 100%
  • Protons 50%
  • Proton 50%
  • Defects 41%
  • Defect 41%
  55 Downloads (Pure)