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SUNCAT Publications

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A Framework for Understanding Efficient Diurnal CO2 Reduction Using Si and GaAs Photocathodes. Kyra M. K. Yap, Sang-Won Lee, Myles A. Steiner, Jaime E. Aviles Acosta, Dongkyun Kim, Dongwhan Kim, Emily L. Warren, Adam C. Nielander, Thomas F. Jaramillo. Chem Catalysis. 2023.
FEFOS: A method to derive oxide formation energies from oxidation states. Michael John Craig, Felix Kleuker, Michal Bajdich , Max Garcia-Melchor . Catalysis Science & Technology. 2023.
Ferricyanide photo-aquation pathway revealed by combined femtosecond Kβ main line and valence-to-core x-ray emission spectroscopy. Marco Reinhard, Alessandro Gallo, Meiyuan Guo, Angel T. Garcia-Esparza, Elisa Biasin, Muhammad Qureshi, Alexander Britz, Kathryn Ledbetter, Kristjan Kunnus, Clemens Weninger, Tim van Driel, Joseph Robinson, James M. Glownia, Kelly J.Gaffney, Thomas Kroll, Tsu-Chien Weng, Roberto Alonso-Mori, Dimosthenis Sokaras. Nature Communications, 14. 2023.
Co-Designing Electrocatalytic Systems with Separations To Improve the Sustainability of Reactive Nitrogen Management. Valerie Niemann, Peter Benedek, Jinyu Guo, Y. Xu, Sarah Blair, Elizabeth Corson, Adam Nielander, Thomas Jaramillo, William Tarpeh. ACS Catalysis, 13, 6268-6279. 2023.
Hydrogen production with seawater-resilient bipolar membrane electrolyzers. Daniela H. Marin, Joseph T. Perryman, McKenzie A. Hubert, Grace A. Lindquist, Lihaokun Chen, Ashton M. Aleman, Gaurav A. Kamat, Valerie A. Niemann, Michaela Burke Stevens, Yagya N. Regmi, Shannon W. Boettcher, Adam C. Nielander, Thomas F. Jaramillo. Joule, 7. 2023.
Insights into Active Sites and Mechanisms of Benzyl Alcohol Oxidation on Nickel–Iron Oxyhydroxide Electrodes. Lingze Wei, Md Delowar Hossain, Michael J Boyd, Jaime Aviles-Acosta , Melissa E Kreider, Adam C Nielander, Michaela Burke Stevens, Thomas F Jaramillo, Michal Bajdich, Christopher Hahn. ACS Catalysis
Reliable reporting of Faradaic efficiencies for electrocatalysis research. Paul Kempler, Adam C. Nielander. Nature Communications, 14. 2023.
X-ray free electron laser studies of electron and phonon dynamics of graphene adsorbed on copper. Hirohito Ogasawara, Han Wang, Jörgen Gladh, Alessandro Gallo, Ralph Page, Johannes Voss, Alan Luntz, Elias Diesen, Frank Abild-Pedersen, Anders Nilsson, Markus Soldemo, Marc Zajac, Andrew Attar, Michelle E. 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, Tony Heinz. Phys. Rev. Materials, 7, 024005. 2023.
Material Changes in Electrocatalysis: An In Situ/Operando Focus on the Dynamics of Cobalt-Based Oxygen Reduction and Evolution Catalysts. Melissa E. Kreider, Michaela Burke Stevens. ChemElectroChem. 2022.
Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Simon Schreck, Elias Diesen, Martina Dell'Angela, Chang Liu, Matthew Weston, Flavio Capotondi, Hirohito Ogasawara, Jerry LaRue, Roberto Costantini, Martin Beye, Pieter S. Miedema, Joakim Halldin Stenlid, Jörgen Gladh, Boyang Liu, Hsin-Yi Wang, Fivos Perakis, Filippo Cavalca, Sergey Koroidov, Peter Amann, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Frank Abild-Pedersen, Tony F. Heinz, Johannes Voss, Alan C. Luntz, Anders Nilsson. Phys. Rev. Lett., 129, 276001. 2022.
Resolving Atomistic Structure and Oxygen Evolution Activity in Nickel Antimonates. Karun K. Rao, Lan Zhou , Yungchieh Lai , Matthias Richter , Xiang Li , Yubing Lu, Junko Yano , John Gregoire , Michal Bajdich
Selectivity of Electrochemical Ion Insertion into Manganese Dioxide Polymorphs. Evan Z. Carlson, William C. Chueh, J. Tyler Mefford, Michal Bajdich
A Versatile Li0.5FePO4 Reference Electrode for Nonaqueous Electrochemical Conversion Technologies. Eric J. McShane, Peter Benedek, Valerie A. Niemann, Sarah J. Blair, Gaurav A. Kamat, Adam C. Nielander, Thomas F. Jaramillo, Matteo Cargnello. ACS Energy Letters, 8, 230-235. 2022.
Investigation of the Structure of Atomically Dispersed NiNx Sites in Ni and N-Doped Carbon Electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations. David M. Koshy, Md Delowar Hossain, Ryo Masuda, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas F. Jaramillo. JACS. 2022.
Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast X-ray spectroscopy. J. LaRue, B. Liu, G.L.S. Rodriguez, C. Liu, J. A. Garrido Torres, S. Schreck, E. Diesen, M. Weston, H. Ogasawara, F. Perakis, M. Dell'Angela, F. Capotondi, D. Ball, C. Carnahan, G. Zeri, L. Giannessi, E. Pedersoli, D. Naumenko, P. Amann, I. Nikolov, L. Raimondi, C. Spezzani, M. Beye, J. Voss, H.-Y. Wang, F. Cavalca, J. Gladh, S. Koroidov, F. Abild-Pedersen, M. Kolb, P. S. Miedema, R. Costantini, T. Heinz, A. Luntz, L.G.M. Pettersson, A. Nilsson. J. Chem. Phys.. 2022.
Addressing solar photochemistry durability with an amorphous nickel antimonate photoanode. Lan Zhou, Elizabeth A. Peterson, Karun K. Rao, Yubing Lu, Xiang Li, Yungchieh Lai, Sage R. Bauers, Matthias H. Richter, KevinKan , Yu Wang , Paul F. Newhouse, Junko Yano, Jeffrey B. Neaton, Michal Bajdich, John M. Gregoire. Cell Reports Physical Science. 2022.
Methods—A Practical Approach to the Reversible Hydrogen Electrode Scale. Jose Zamora Zeledon, Ariel Jackson, Michaela Burke Stevens, Gaurav Kamat, Thomas Jaramillo, 169, 066505. 2022.
Efficient and Stable Acidic Water Oxidation Enabled by Low-Concentration, High-Valence Iridium Sites. Xinjian Shi, Hong-Jie Peng, Thomas J. P. Hersbach, Yue Jiang, Jihyun Baek, Kirsten T. Winther, Dimosthenis Sokaras, Xiaolin Zheng, Michal Bajdich. ACS Energy Letters. 2022.
Origins of Wear-Induced Tungsten Corrosion Defects in Semiconductor Manufacturing during Tungsten Chemical Mechanical Polishing. Seung-Hoon Choi, Melissa E. Kreider, Adam C. Nielander, Michaela Burke Stevens, Gaurav Kamat, Ja Eung Koo, Ki Ho Bae, Hoyoung Kim, Il Young Yoon, Bo Un Yoon, Kihyun Hwang, Dong Un Lee, Thomas F. Jaramillo. Applied Surface Science, 598, 153767. 2022.
Enhancing the connection between computation and experiments in electrocatalysis. Joaquin Resasco, Frank Abild-Pedersen, Christopher Hahn, Zhenan Bao, Marc Koper, Thomas F Jaramillo. Nature Catalysis, 5, 374-381. 2022.
Lithium-Mediated Electrochemical Nitrogen Reduction: Tracking Electrode–Electrolyte Interfaces via Time-Resolved Neutron Reflectometry. Sarah J. Blair, Mathieu Doucet, James F. Browning, Kevin Stone, Hanyu Wang, Candice Halbert, Jaime Aviles Acosta, Jose Zamora Zeledon, Adam C. Nielander, Alessandro Gallo, Thomas F. Jaramillo. ACS Energy Letters, 7, 1939-1946. 2022.
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. Kai Trepte, Johannes Voss. J. Comput. Chem.. 2022.
Unraveling Electronic Trends in O* and OH* Surface Adsorption in the MO2 Transition-Metal Oxide Series. Benjamin M. Comer, Jiang Li, Frank Abild-Pedersen, Michal Bajdich, and Kirsten T. Winther . Journal of Physical Chemistry C, 126, 7903-7909. 2022.
Local Structure of Sulfur Vacancies on the Basal Plane of Monolayer MoS2. Angel T. Garcia-Esparza, Sangwook Park, Hadi Abroshan, Oscar A. Paredes Mellone, John Vinson, Baxter Abraham, Taeho R. Kim, Dennis Nordlund, Alessandro Gallo, Roberto Alonso-Mori, Xiaolin Zheng, Dimosthenis Sokaras. ACS Nano. 2022.
Cation-Dependent Multielectron Kinetics of Metal Oxide Splitting. Jaclyn R. Lunger, Naomi Lutz, Jiayu Peng, Michal Bajdich, Yang Shao-Horn. Chemistry of Materials . 2022.
Hubbard-corrected oxide formation enthalpies without adjustable parameters. Johannes Voss. J. Phys. Commun.. 2022.
Catalytic Performance and Near-Surface X-ray Characterization of Titanium Hydride Electrodes for the Electrochemical Nitrate Reduction Reaction. Matthew J Liu, Jinyu Guo, Adam S Hoffman, Joakim Halldin Stenlid, Michael T Tang, Elizabeth R Corso, Kevin H Stone, Frank Abild-Pedersen, Simon R Bare, William A Tarpeh. Journal of the American Chemical Society, 144, 5739-5744. 2022.
In Situ Studies of the Formation of MoP Catalysts and Their Structure under Reaction Conditions for Higher Alcohol Synthesis: The Role of Promoters and Mesoporous Supports. Eduardo Valle, Melis Duyar, Jonathan Snider, Samuel Regli, Magnus Ronning, Alessandro Gallo, Thomas Jaramillo. The Journal of Physical Chemistry C, 126, 5575-5583. 2022.
Trends in oxygenate/hydrocarbon selectivity for electrochemical CO (2) reduction to C2 products. Hong-Jie Peng, Michael T Tang, Joakim Halldin Stenlid, Xinyan Liu, Frank Abild-Pedersen. Nature Communication, 13, 1-11. 2022.
Vernier template synthesis of molecular knots. Zoe Ashbridge, Elisabeth Kreidt, Lucian Pirvu, Fredrik Schaufelberger, Joakim Halldin Stenlid, Frank Abild-Pedersen, David A Leigh. Science, 375, 1035-1041. 2022.
Characterization of a Dynamic Y2Ir2O7 Catalyst during the Oxygen Evolution Reaction in Acid. McKenzie A. Hubert, Alessandro Gallo, Yunzhi Liu, Eduardo Valle, Joel Sanchez, Dimosthenis Sokaras, Robert Sinclair, Laurie A. King, Thomas F. Jaramillo. The Journal of Physical Chemistry C, 126, 1751-1760. 2022.
Overcoming Hurdles in Oxygen Evolution Catalyst Discovery via Codesign. Karun K. Rao, Yungchieh Lai, Lan Zhou, Joel A. Haber, Michal Bajdich, John M. Gregoire. ACS Chemistry of Materials, 34, 899-910. 2022.
Colloidal Platinum–Copper Nanocrystal Alloy Catalysts Surpass Platinum in Low-Temperature Propene Combustion. Nadia Tahsini, An-Chih Yang, Verena Streibel, Baraa Werghi, Emmett D Goodman, Aisulu Aitbekova, Simon R Bare, Yuejin Li, Frank Abild-Pedersen, Matteo Cargnello. Journal of the American Chemical Society, 144, 1612-1621. 2022.
Demonstration of photoreactor platform for on-sun unassisted photoelectrochemical hydrogen generation with tandem III–V photoelectrodes. Ben-Naim, Micha, Aldridge, Chase, Steiner, Myles A., Nielander, Adam C., Deutsch, Todd G., Young, James L., Jaramillo, Thomas F.. Chem Catalysis, 2, 195-209. 2022.
Microkinetic modeling of propene combustion on a stepped, metallic palladium surface and the importance of oxygen coverage. Verena Streibel, Hassan Aljama, An-Chih Yang, Tej S Choksi, Roel S Sánchez-Carrera, Ansgar Schäfer, Yuejin Li, Matteo Cargnello, Frank Abild-Pedersen. ACS Catalysis, 12, 1742-1757. 2022.
Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. Gabriel L. S. Rodrigues, Elias Diesen, Johannes Voss, Patrick Norman, Lars G. M. Pettersson. Structural Dynamics, 9, 014101. 2022.
Engineering Surface Architectures for Improved Durability in III−V Photocathodes. Ben-Naim, Micha, Aldridge, Chase, Steiner, Myles A., Britto, Reuben J., Nielander, Adam C., King, Laurie A., Deutsch, Todd G., Young, James L., Jaramillo, Thomas F.. ACS Applied Materials and Interfaces. 2022.
Exploring Trends on Coupling Mechanisms toward C3 Product Formation in CO(2)R. Michael T Tang , Hong-Jie Peng, Joakim H Stenlid , Frank Abild-Pedersen. The Journal of Physical Chemistry C, 125, 26437-26447. 2021.
Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface. Fenfei Wei, Egidius WF Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo. Chinese Journal of Chemical Physics. 2021.
Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction. Jiang Li, Joakim Halldin Stenlid, Thomas Ludwig, Philomena Schlexer Lamoureux, Frank Abild-Pedersen. Journal of the American Chemical Society, 143, 19341-19355. 2021.
Designing a Zn–Ag Catalyst Matrix and Electrolyzer System for CO2 Conversion to CO and Beyond. Sarah Lamaison, David Wakerley, Frauke Kracke, Thomas Moore, Lan Zhou, Dong Un Lee, Lei Wang, McKenzie Hubert, Jaime E. Aviles Acosta, John M. Gregoire, Eric B. Duoss, Sarah Baker, Victor A. Beck, Alfred M. Spormann, Marc Fontecave, Christopher Hahn, Thomas F. Jaramillo. Advanced Materials, 2103963. 2021.
Efficient Screening of Bi–Metallic Electrocatalysts for Glycerol Valorization. Egon Campos dos Santos, Rafael B Araujo, Mikael Valter, German Salazar-Alvarez, Mats Johnsson, Michal Bajdich, Frank Abild-Pedersen, Lars Gunnar Moody Pettersson. Electrochimica Acta, 398, 139283. 2021.
Identifying higher oxygenate synthesis sites in Cu catalysts promoted and stabilized by atomic layer deposited Fe2O3. Arun S. Asundi , Sindhu S. Nathan , Jiyun Hong , Adam S. Hoffman , Makenna Pennel , Simon R. Bare, Stacey F. Bent. Journal of catalysis, 404, 210-223. 2021.
Improving intrinsic oxygen reduction activity and stability: Atomic layer deposition preparation of platinum-titanium alloy catalysts. Yongmin Kim, Shicheng Xu, Joonsuk Park, Anup Lal Dadlani, Olga Vinogradova, Dilip Krishnamurthy, Marat Orazov, Dong Un Lee, Sam Dull, Peter Schindler, Hyun Soo Han, Zhaoxuan Wang, Tanja Graf, Thomas D. Schladt, Jonathan E. Mueller, Ritimuka Sarangi, Ryan Davis, Ventkatasubramanian Viswanathan, Thomas F. Jaramillo, Drew C. Higgins, Fritz B. Prinz. Applied Catalysis B: Environmental, 300. 2022.
Monolayer support control and precise colloidal nanocrystals demonstrate metal-support interactions in heterogeneous catalysts. Emmett D. Goodman , Arun S. Asundi , Adam S. Hoffman , Karen C. Bustillo , Jonathan F. Stebbins , Simon R. Bare, Stacey F. Bent, Matteo Cargnello. Advanced Materials, 33, 2104533. 2021.
Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces. Philomena Schlexer Lamoureux , Verena Streibel, Tej Choksi, Frank Abild-Pedersen. Physical Chemistry Chemical Physics, 23, 22022-22034. 2021.
Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. David M. Koshy, Sneha A. Akhade, Adam Shugar, Kabir Abiose, Jingwei Shi, Siwei Liang, James S. Oakdale, Stephen E. Weitzner, Joel B. Varley, Eric B. Duoss, Sarah E. Baker, Christopher Hahn, Zhenan Bao, Thomas F. Jaramillo. Journal of the American Chemical Society, 143, 14712-14725. 2021.
Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Anchored on NiFe Oxyhydroxide Catalyst. Xueli Zheng, Jing Tang, Alessandro Gallo, Jose A. Garrido Torres, Xiaoyun Yu, Constantine J. Athanitis, Emily May Been, Peter Ercius, Haiyan Mao, Sirine C. Fakra, Chengyu Song, Ryan C. Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui. Proceedings of the National Academy of Sciences. 2021.
The Role of Roughening to Enhance Selectivity to C2+ Products during CO2 Electroreduction on Copper. Joseph A Gauthier, , Joakim Halldin Stenlid, Frank Abild-Pedersen , Martin Head-Gordon , Alexis T Bell. ACS Energy Letters, 6, 3252-3260. 2021.
Guiding the Catalytic Properties of Copper for Electrochemical CO2 Reduction by Metal Atom Decoration. Yusaku F. Nishimura, Hong-Jie Peng, Stephanie Nitopi, Michal Bajdich, Lei Wang, Carlos G. Morales-Guio, Frank Abild-Pedersen, Thomas F. Jaramillo, Christopher Hahn. ACS Appl. Mater. Interfaces, 13, 52044-52054. 2021.