Search Results - "Hansen, Heine A"

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces by Hansen, Heine A, Viswanathan, Venkatasubramanian, Nørskov, Jens K

“…Oxygen electrochemistry has played a key role in developing the foundational understanding of surface electrocatalysis. In this work, we develop a detailed…”
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Kinetics and Thermodynamics of H2O Dissociation on Reduced CeO2(111) by Hansen, Heine A, Wolverton, Christopher

“…We use density functional theory to investigate the reaction between reduced CeO2–x (111) and water. H2O dissociation to hydroxyl is facile on surface…”
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Cation-induced changes in the inner- and outer-sphere mechanisms of electrocatalytic CO2 reduction by Qin, Xueping, Hansen, Heine A., Honkala, Karoliina, Melander, Marko M.

“…The underlying mechanism of cation effects on CO 2 RR remains debated. Herein, we study cation effects by simulating both outer-sphere electron transfer…”
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Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO by Hansen, Heine A, Varley, Joel B, Peterson, Andrew A, Nørskov, Jens K

“…We develop a model based on density functional theory calculations to describe trends in catalytic activity for CO2 electroreduction to CO in terms of the…”
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Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation by Viswanathan, Venkatasubramanian, Hansen, Heine A, Nørskov, Jens K

“…Water is a life-giving source, fundamental to human existence, yet over a billion people lack access to clean drinking water. The present techniques for water…”
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Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode by Casalongue, Hernan Sanchez, Kaya, Sarp, Viswanathan, Venkatasubramanian, Miller, Daniel J., Friebel, Daniel, Hansen, Heine A., Nørskov, Jens K., Nilsson, Anders, Ogasawara, Hirohito

“…The performance of polymer electrolyte membrane fuel cells is limited by the reduction at the cathode of various oxygenated intermediates in the four-electron…”
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Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction by Chan, Karen, Tsai, Charlie, Hansen, Heine A., Nørskov, Jens K.

“…Linear scaling relations between reaction intermediates pose a fundamental limitation to the CO2 reduction activity of transition‐metal catalysts. To design…”
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Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2 by Karamad, Mohammadreza, Hansen, Heine A, Rossmeisl, Jan, Nørskov, Jens K

“…RuO2 has been reported to reduce CO2 electrochemically to methanol at low overpotential. Herein, we have used density functional theory (DFT) to gain insight…”
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Giant onsite electronic entropy enhances the performance of ceria for water splitting by Naghavi, S. Shahab, Emery, Antoine A., Hansen, Heine A., Zhou, Fei, Ozolins, Vidvuds, Wolverton, Chris

“…Previous studies have shown that a large solid-state entropy of reduction increases the thermodynamic efficiency of metal oxides, such as ceria, for two-step…”
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Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces by Bhowmik, Arghya, Vegge, Tejs, Hansen, Heine A.

“…A detailed understanding of the electrochemical reduction of CO2 into liquid fuels on rutile metal oxide surfaces is developed by using DFT calculations. We…”
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Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces by Fernández, Eva M, Moses, Poul G, Toftelund, Anja, Hansen, Heine A, Martínez, José I, Abild-Pedersen, Frank, Kleis, Jesper, Hinnemann, Berit, Rossmeisl, Jan, Bligaard, Thomas, Nørskov, Jens K

“…Getting on top of things: DFT calculations have been used to study the adsorption energies of O, OH, S, SH, N, NH, and NH2 on transition metal oxide, sulfide,…”
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Volcano Relation for the Deacon Process over Transition-Metal Oxides by Studt, Felix, Abild-Pedersen, Frank, Hansen, Heine A., Man, Isabela C., Rossmeisl, Jan, Bligaard, Thomas

“…We establish an activity relation for the heterogeneous catalytic oxidation of HCl (the Deacon Process) over rutile transition‐metal oxide catalysts by…”
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Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT by Hansen, Heine A, Rossmeisl, Jan, Nørskov, Jens K

“…Based on density functional theory calculations we investigate the electrochemically most stable surface structures as a function of pH and electrostatic…”
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Enhanced Oxygen Reduction Activity by Selective Anion Adsorption on Non-Precious-Metal Catalysts by Holst-Olesen, Kaspar, Reda, Mateusz, Hansen, Heine A, Vegge, Tejs, Arenz, Matthias

“…Non-precious-metal catalysts (NPMC) are promising alternatives to platinum-based catalysts for the oxygen reduction reaction (ORR), which is the cathode…”
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Functional Independent Scaling Relation for ORR/OER Catalysts by Christensen, Rune, Hansen, Heine A, Dickens, Colin F, Nørskov, Jens K, Vegge, Tejs

“…A widely used adsorption energy scaling relation between OH* and OOH* intermediates in the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER),…”
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Improving the Activity of M-N 4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption by Svane, Katrine L, Reda, Mateusz, Vegge, Tejs, Hansen, Heine A

“…Metal and nitrogen codoped carbons (M-N/Cs) have emerged as promising alternatives to platinum-based catalysts for the oxygen reduction reaction (ORR). DFT…”
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Improving the Activity of M−N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption by Svane, Katrine L., Reda, Mateusz, Vegge, Tejs, Hansen, Heine A.

“…Metal and nitrogen codoped carbons (M−N/Cs) have emerged as promising alternatives to platinum‐based catalysts for the oxygen reduction reaction (ORR). DFT…”
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Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides by Tripkovic, Vladimir, Hansen, Heine A, Garcia-Lastra, Juan M, Vegge, Tejs

“…The most common method for incorporating strong electron correlations is either to apply the Hubbard U correction on top of standard density functional theory…”
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Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces by Man, Isabela C., Su, Hai-Yan, Calle-Vallejo, Federico, Hansen, Heine A., Martínez, José I., Inoglu, Nilay G., Kitchin, John, Jaramillo, Thomas F., Nørskov, Jens K., Rossmeisl, Jan

“…Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption…”
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Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au–Cd alloys by Jovanov, Zarko P., Hansen, Heine A., Varela, Ana Sofia, Malacrida, Paolo, Peterson, Andrew A., Nørskov, Jens K., Stephens, Ifan E.L., Chorkendorff, Ib

“…[Display omitted] •Review of current state-of-the-art CO2 reduction catalysis.•Theoretical screening study identified Au–Cd as active for CO2 and CO…”
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