Search Results - "Kastlunger, Georg"

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution by Lindgren, Per, Kastlunger, Georg, Peterson, Andrew A

“…Platinum is a nearly perfect catalyst for the hydrogen evolution reaction, and its high activity has conventionally been explained by its…”
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Theories for Electrolyte Effects in CO2 Electroreduction by Xu, Aoni, Govindarajan, Nitish, Kastlunger, Georg, Vijay, Sudarshan, Chan, Karen

“…Conspectus Electrochemical CO2 reduction (eCO2R) enables the conversion of waste CO2 to high-value fuels and commodity chemicals powered by renewable…”
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Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces by Kastlunger, Georg, Lindgren, Per, Peterson, Andrew A

“…The simulation of electrochemical reaction dynamics from first principles remains challenging, since over the course of an elementary step, an electron is…”
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Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go? by Govindarajan, Nitish, Kastlunger, Georg, Heenen, Hendrik H, Chan, Karen

“…As we are in the midst of a climate crisis, there is an urgent need to transition to the sustainable production of fuels and chemicals. A promising strategy…”
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Scaled and Dynamic Optimizations of Nudged Elastic Bands by Lindgren, Per, Kastlunger, Georg, Peterson, Andrew A

“…We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with nonuniform convergence. The method,…”
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Field-induced conductance switching by charge-state alternation in organometallic single-molecule junctions by Schwarz, Florian, Kastlunger, Georg, Lissel, Franziska, Egler-Lucas, Carolina, Semenov, Sergey N., Venkatesan, Koushik, Berke, Heinz, Stadler, Robert, Lörtscher, Emanuel

“…Charge transport through single molecules can be influenced by the charge and spin states of redox-active metal centres placed in the transport pathway. These…”
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On the Coupling of Electron Transfer to Proton Transfer at Electrified Interfaces by Ge, Aimin, Kastlunger, Georg, Meng, Jinhui, Lindgren, Per, Song, Jia, Liu, Qiliang, Zaslavsky, Alexander, Lian, Tianquan, Peterson, Andrew A

“…Many electrochemical processes are governed by the transfer of protons to the surface, which can be coupled with electron transfer; this electron transfer is…”
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Charge Transport and Conductance Switching of Redox-Active Azulene Derivatives by Schwarz, Florian, Koch, Michael, Kastlunger, Georg, Berke, Heinz, Stadler, Robert, Venkatesan, Koushik, Lörtscher, Emanuel

“…Azulene (Az) is a non‐alternating, aromatic hydrocarbon composed of a five‐membered, electron‐rich and a seven‐membered, electron‐poor ring; an electron…”
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Unraveling the rate-determining step of C2+ products during electrochemical CO reduction by Deng, Wanyu, Zhang, Peng, Qiao, Yu, Kastlunger, Georg, Govindarajan, Nitish, Xu, Aoni, Chorkendorff, Ib, Seger, Brian, Gong, Jinlong

“…The electrochemical reduction of CO has drawn a large amount of attention due to its potential to produce sustainable fuels and chemicals by using renewable…”
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Impact of palladium/palladium hydride conversion on electrochemical CO2 reduction via in-situ transmission electron microscopy and diffraction by Abdellah, Ahmed M., Ismail, Fatma, Siig, Oliver W., Yang, Jie, Andrei, Carmen M., DiCecco, Liza-Anastasia, Rakhsha, Amirhossein, Salem, Kholoud E., Grandfield, Kathryn, Bassim, Nabil, Black, Robert, Kastlunger, Georg, Soleymani, Leyla, Higgins, Drew

“…Electrochemical conversion of CO 2 offers a sustainable route for producing fuels and chemicals. Pd-based catalysts are effective for converting CO 2 into…”
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Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO2 Reduction by Kastlunger, Georg, Heenen, Hendrik H., Govindarajan, Nitish

“…The electrochemical reduction of CO2 is envisioned as one of the most promising ways to close the industrial carbon cycle by producing high-value chemicals and…”
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Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO2 Reduction by Karmodak, Naiwrit, Vijay, Sudarshan, Kastlunger, Georg, Chan, Karen

“…Supported single atom catalysts on defected graphene show great potential for electrochemical reduction of CO2 to CO. In this study, we perform a computational…”
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Density functional theory based direct comparison of coherent tunneling and electron hopping in redox-active single-molecule junctions by Kastlunger, Georg, Stadler, Robert

“…To define the conductance of single-molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport…”
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Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO 2 Reduction by Kastlunger, Georg, Heenen, Hendrik H., Govindarajan, Nitish

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Fundamental Drivers of Electrochemical Barriers by Chen, Xi, Kastlunger, Georg, Peterson, Andrew A

“…We find that ion creation and destruction dominate the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations…”
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Using pH Dependence to Understand Mechanisms in Electrochemical CO Reduction by Kastlunger, Georg, Wang, Lei, Govindarajan, Nitish, Heenen, Hendrik H, Ringe, Stefan, Jaramillo, Thomas, Hahn, Christopher, Chan, Karen

“…Electrochemical conversion of CO(2) into hydrocarbons and oxygenates is envisioned as a promising path toward closing the carbon cycle in modern technology. To…”
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On the Role of Cu+ and CuNi Alloy Phases in Mesoporous CuNi Catalyst for Furfural Hydrogenation by Fang, Wenting, Liu, Sihang, Steffensen, Astrid Kjær, Schill, Leonhard, Kastlunger, Georg, Riisager, Anders

“…Bimetallic catalysts display high reactivity in valorization of biomass-derived chemicals. In this work, KIT-6-templated mesoporous CuNiO x catalysts were…”
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Theories for Electrolyte Effects in CO 2 Electroreduction by Xu, Aoni, Govindarajan, Nitish, Kastlunger, Georg, Vijay, Sudarshan, Chan, Karen

“…Electrochemical CO reduction (eCO R) enables the conversion of waste CO to high-value fuels and commodity chemicals powered by renewable electricity, thereby…”
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Impact of Anodic Oxidation Reactions in the Performance Evaluation of High‐Rate CO2/CO Electrolysis by Xu, Qiucheng, Liu, Sihang, Longhin, Francesco, Kastlunger, Georg, Chorkendorff, Ib, Seger, Brian

“…The membrane‐electrode assembly (MEA) approach appears to be the most promising technique to realize the high‐rate CO2/CO electrolysis, however there are major…”
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Impact of Anodic Oxidation Reactions in the Performance Evaluation of High-Rate CO 2 /CO Electrolysis by Xu, Qiucheng, Liu, Sihang, Longhin, Francesco, Kastlunger, Georg, Chorkendorff, Ib, Seger, Brian

“…The membrane-electrode assembly (MEA) approach appears to be the most promising technique to realize the high-rate CO /CO electrolysis, however there are major…”
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