Heterogeneous Catalysis
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Results for: Heterogeneous Catalysis
- Balzaretti, Filippo, and Johannes Voss. “Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the D-Block”, J. Chem. Theory Comput., 20 (August 2024): 7272–7286. https://doi.org/10.1021/acs.jctc.4c00345.
- Vijay, Sudarshan, Hendrik Heenen, Aayush Singh, Karen Chan, and Johannes Voss. “Number of Sites-Based Solver for Determining Coverages from Steady-State Mean-Field Micro-Kinetic Models”, J. Comput. Chem., 45 (November 2023): 546. https://doi.org/10.1002/jcc.27263.
- Ogasawara, Hirohito, Han Wang, Jörgen Gladh, Alessandro Gallo, Ralph Page, Johannes Voss, Alan Luntz, Elias Diesen, Frank Abild-Pedersen, Anders Nilsson, Markus Soldemo, Marc Zajac, Andew Attar, Michelle Chen, Sang Wan Cho, Abhishek Katoch, Ki-Jeong Kim, Kyung Hwan Kim, Minseok Kim, Soonnam Kwon, Sang Han Park, Henrique Ribeiro, Sami Sainio, Hsin-Yi Wang, Cheolhee Yang, and Tony Heinz. “X-Ray Free Electron Laser Studies of Electron and Phonon Dynamics of Graphene Adsorbed on Copper”, Phys. Rev. Materials, 7 (February 2023): 024005. https://doi.org/10.1103/PhysRevMaterials.7.024005.
- Trepte, Kai, and Johannes Voss. “Data-Driven and Constrained Optimization of Semi-Local Exchange and Nonlocal Correlation Functionals for Materials and Surface Chemistry”, J. Comput. Chem., 43 (2022): 1104. https://doi.org/10.1002/jcc.26872.
- LaRue, Jerry, Boyang Liu, Gabriel Rodrigues, Chang Liu, Jose Antonio Garrido Torres, Simon Schreck, Elias Diesen, Matthew Weston, Hirohito Ogasawara, Fivos Perakis, Martina Dell’Angela, Flavio Capotondi, Devon Ball, Conner Carnahan, Gary Zeri, Luca Giannessi, Emanuele Pedersoli, Denys Naumenko, Peter Amann, Ivaylo Nikolov, Lorenzo Raimondi, Carlo Spezzani, Martin Beye, Johannes Voss, Hsin-Yi Wang, Filippo Cavalca, Jörgen Gladh, Sergey Koroidov, Frank Abild-Pedersen, Manuel Kolb, Piter Miedema, Roberto Costantini, Tony Heinz, Alan Luntz, Lars Pettersson, and Anders Nilsson. “Symmetry-Resolved CO Desorption and Oxidation Dynamics on O Ru(0001) Probed at the C K-Edge by Ultrafast X-Ray Spectroscopy”, J. Chem. Phys., 157 (2022): 164705. https://doi.org/10.1063/5.0114399.
- Wei, Fenfei, Egidius Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, and Hua Guo. “Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface”, Chin. J. Chem. Phys., 34 (2021): 883. https://doi.org/10.1063/1674-0068/cjcp2110207.
- Diesen, Elias, Hsin-Yi Wang, Simon Schreck, Matthew Weston, Hirohito Ogasawara, Jerry LaRue, Fivos Perakis, Martina Dell’Angela, Flavio Capotondi, Luca Giannessi, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Carlo Spezzani, Martin Beye, Filippo Cavalca, Boyang Liu, Jörgen Gladh, Sergey Koroidov, Pieter Miedema, Roberto Costantini, Tony Heinz, Frank Abild-Pedersen, Johannes Voss, Alan Luntz, and Anders Nilsson. “Ultrafast Adsorbate Excitation Probed With Subpicosecond-Resolution X-Ray Absorption Spectroscopy”, Phys. Rev. Lett., 127 (2021): 016802. https://doi.org/10.1103/PhysRevLett.127.016802.
- Kim, Hyo Won, Vanessa Bukas, Hun Park, Sojung Park, Kyle Diederichsen, Jinkyu Lim, Young Hoon Cho, Juyoung Kim, Wooyul Kim, Tae Hee Han, Johannes Voss, Alan Luntz, and Bryan. McCluskey. “Mechanisms of Two-Electron and Four-Electron Electrochemical Oxygen Reduction Reactions at Nitrogen-Doped Reduced Graphene Oxide”, ACS Catal., 10 (2020): 852. https://doi.org/10.1021/acscatal.9b04106.
- Bukas, Vanessa, Hyo Won Kim, Robert Sengpiel, Kristian Knudsen, Johannes Voss, Bryan McCluskey, and Alan Luntz. “Combining Experiment and Theory To Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst”, ACS Catal., 8 (2018): 11940. https://doi.org/10.1021/acscatal.8b02813.
- Kirk, Charlotte, Leanne Chen, Samira Siahrostami, Mohammadreza Karamad, Michal Bajdich, Johannes Voss, Jens Nørskov, and Karen Chan. “Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene”, ACS Cent. Sci., 3 (2017): 1286. https://doi.org/10.1021/acscentsci.7b00442.
- Reinecke, Benjamin, Kendra Kuhl, Hirohito Ogasawara, Lin Li, Johannes Voss, Frank Abild-Pedersen, Anders Nilsson, and Thomas Jaramillo. “Elucidating the Electronic Structure of Supported Gold Nanoparticles and Its Relevance to Catalysis by Means of Hard X-Ray Photoelectron Spectroscopy”, Surf. Sci., 650 (2016): 24. https://doi.org/10.1016/j.susc.2015.12.025.
- Garcia-Pintos, Delfina, Johannes Voss, Anker Jensen, and Felix Studt. “Hydrodeoxygenation of Phenol to Benzene and Cyclohexane on Rh(111) and Rh(211) Surfaces: Insights from Density Functional Theory”, J. Phys. Chem. C, 120 (2016): 18529. https://doi.org/10.1021/acs.jpcc.6b02970.
- Medford, Andrew, Aleksandra Vojvodic, Jens Hummelshøj, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, and Jens Nørskov. “From the Sabatier Principle to a Predictive Theory of Transition-Metal Heterogeneous Catalysis”, J. Catal., 328 (2015): 36. https://doi.org/10.1016/j.jcat.2014.12.033.
- Xin, Hongliang, Aleksandra Vojvodic, Johannes Voss, Jens Nørskov, and Frank Abild-Pedersen. “Effects of d< I>-Band Shape on the Surface Reactivity of Transition Metal Alloys”, Phys. Rev. B, 89 (2014): 115114. https://doi.org/10.1103/PhysRevB.89.115114.