Search Results - "STUDT, Felix"

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis by Medford, Andrew J., Vojvodic, Aleksandra, Hummelshøj, Jens S., Voss, Johannes, Abild-Pedersen, Frank, Studt, Felix, Bligaard, Thomas, Nilsson, Anders, Nørskov, Jens K.

“…[Display omitted] •Metal catalysis theory from scaling relations, activity maps, and d-band model.•Bond strength in Sabatier principle is given quantitatively…”
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Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide by Shi, Xinjian, Siahrostami, Samira, Li, Guo-Ling, Zhang, Yirui, Chakthranont, Pongkarn, Studt, Felix, Jaramillo, Thomas F., Zheng, Xiaolin, Nørskov, Jens K.

“…Electrochemical production of hydrogen peroxide (H 2 O 2 ) from water oxidation could provide a very attractive route to locally produce a chemically valuable…”
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Exploring the limits: A low-pressure, low-temperature Haber–Bosch process by Vojvodic, Aleksandra, Medford, Andrew James, Studt, Felix, Abild-Pedersen, Frank, Khan, Tuhin Suvra, Bligaard, T., Nørskov, J.K.

“…[Display omitted] The Haber–Bosch process for ammonia synthesis has been suggested to be the most important invention of the 20th century, and called the…”
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Density functional theory in surface chemistry and catalysis by Nørskov, Jens K., Abild-Pedersen, Frank, Stud, Felix, Bligaard, Thomas, Campbell, Charles T.

“…Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts…”
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Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors by Zhao, Zhi-Jian, Liu, Sihang, Zha, Shenjun, Cheng, Dongfang, Studt, Felix, Henkelman, Graeme, Gong, Jinlong

“…The active sites of heterogeneous catalysts can be difficult to identify and understand, and, hence, the introduction of active sites into catalysts to tailor…”
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Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition by Yoo, Jong Suk, Abild-Pedersen, Frank, Nørskov, Jens K, Studt, Felix

“…Periodic density functional theory calculations are employed to determine the reaction energetics of formic acid decomposition on Ag, Cu, Pd, Pt, and Rh…”
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Unlocking synergy in bimetallic catalysts by core–shell design by van der Hoeven, Jessi E. S., Jelic, Jelena, Olthof, Liselotte A., Totarella, Giorgio, van Dijk-Moes, Relinde J. A., Krafft, Jean-Marc, Louis, Catherine, Studt, Felix, van Blaaderen, Alfons, de Jongh, Petra E.

“…Extending the toolbox from mono- to bimetallic catalysts is key in realizing efficient chemical processes 1 . Traditionally, the performance of bimetallic…”
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Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol by Studt, Felix, Sharafutdinov, Irek, Abild-Pedersen, Frank, Elkjær, Christian F., Hummelshøj, Jens S., Dahl, Søren, Chorkendorff, Ib, Nørskov, Jens K.

“…The use of methanol as a fuel and chemical feedstock could become very important in the development of a more sustainable society if methanol could be…”
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Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites by Kulkarni, Ambarish R, Zhao, Zhi-Jian, Siahrostami, Samira, Nørskov, Jens K, Studt, Felix

“…Direct conversion of methane to methanol using oxygen is experiencing renewed interest owing to the availability of new natural gas resources. Copper-exchanged…”
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Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations by Plessow, Philipp N, Studt, Felix

“…We report a theoretical investigation of the initiation of the methanol to olefin process, where we study the full reaction mechanism from methanol to…”
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The Stability of Copper Oxo Species in Zeolite Frameworks by Vilella, Laia, Studt, Felix

“…Cu‐exchanged zeolites are promising heterogeneous catalysts, as they provide a confined environment to carry out highly selective reactions. However, the…”
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On the Accuracy of Density Functional Theory in Zeolite Catalysis by Goncalves, Tiago J., Plessow, Philipp N., Studt, Felix

“…Zeolites are porous materials that are typically studied using periodic density functional theory (DFT). In this work we benchmark commonly used density…”
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Metal-Specific Reactivity in Single-Atom Catalysts: CO Oxidation on 4d and 5d Transition Metals Atomically Dispersed on MgO by Sarma, Bidyut B, Plessow, Philipp N, Agostini, Giovanni, Concepción, Patricia, Pfänder, Norbert, Kang, Liqun, Wang, Feng R, Studt, Felix, Prieto, Gonzalo

“…Understanding and tuning the catalytic properties of metals atomically dispersed on oxides are major stepping-stones toward a rational development of…”
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Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1 by Wang, Weijia, Sharapa, Dmitry I., Chandresh, Abhinav, Nefedov, Alexei, Heißler, Stefan, Heinke, Lars, Studt, Felix, Wang, Yuemin, Wöll, Christof

“…In contrast to catalytically active metal single atoms deposited on oxide nanoparticles, the crystalline nature of metal‐organic frameworks (MOFs) allows for a…”
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Tracking the formation, fate and consequence for catalytic activity of Pt single sites on CeO2 by Maurer, Florian, Jelic, Jelena, Wang, Junjun, Gänzler, Andreas, Dolcet, Paolo, Wöll, Christof, Wang, Yuemin, Studt, Felix, Casapu, Maria, Grunwaldt, Jan-Dierk

“…Platinum single sites are highly attractive due to their high atom economy and can be generated on CeO 2 by an oxidative high-temperature treatment. However,…”
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Assessing the reliability of calculated catalytic ammonia synthesis rates by Medford, Andrew J., Wellendorff, Jess, Vojvodic, Aleksandra, Studt, Felix, Abild-Pedersen, Frank, Jacobsen, Karsten W., Bligaard, Thomas, Nørskov, Jens K.

“…We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate…”
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The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts by Studt, Felix, Behrens, Malte, Kunkes, Edward L., Thomas, Nygil, Zander, Stefan, Tarasov, Andrey, Schumann, Julia, Frei, Elias, Varley, Joel B., Abild-Pedersen, Frank, Nørskov, Jens K., Schlögl, Robert

“…Methanol, an important chemical, fuel additive, and precursor for clean fuels, is produced by hydrogenation of carbon oxides over Cu‐based catalysts. Despite…”
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Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants by Amsler, Jonas, Plessow, Philipp N., Studt, Felix

“…The relevance of a selection of organic impurities for the initiation of the MTO process was quantified in a kinetic model comprising 107 elementary steps with…”
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Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces by DURAND, William J, PETERSON, Andrew A, STUDT, Felix, ABILD-PEDERSEN, Frank, NØRSKOV, Jens K

“…Polycrystalline copper electrocatalysts have been experimentally shown to be capable of reducing CO{sub 2} into CH{sub 4} and C{sub 2}H{sub 4} with relatively…”
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On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces by Lausche, Adam C., Medford, Andrew J., Khan, Tuhin Suvra, Xu, Yue, Bligaard, Thomas, Abild-Pedersen, Frank, Nørskov, Jens K., Studt, Felix

“…This paper investigates the effect of adsorbate–adsorbate interactions on the CO methanation rates of transition metal surfaces. These interactions tend to…”
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