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SUNCAT Publications

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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.
Strategies for Modulating the Catalytic Activity and Selectivity of Manganese Antimonates for the Oxygen Reduction Reaction. Melissa E. Kreider, G.T. Kasun Kalhara Gunasooriya, Yunzhi Liu, Jose A. Zamora Zeledon, Eduardo Valle, Chengshuang Zhou, Joseph H. Montoya, Alessandro Gallo, Robert Sinclair, Jens K. Norskov, Michaela Burke Stevens, Thomas F. Jaramillo. ACS Catalysis, 12, 10826-10840. 2022.
Acid anion electrolyte effects on platinum for oxygen and hydrogen electrocatalysis. Gaurav A. Kamat, Jose A. Zamora Zeledon, G. T. Kasun Kalhara Gunasooriya, Samuel M. Dull, Joseph T. Perryman, Jens K. Norskov, Michaela Burke Stevens, Thomas F. Jaramillo. Communications Chemistry, 5. 2022.
Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys. Shikha Saini, Joakim Halldin Stenlid, Frank Abild-Pedersen. npj Computational Materials, 8, 163. 2022.
New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research. Michaela Burke Stevens, Megha Anand, Melissa E. Kreider, Eliza K. Price, Jose A. Zamora Zeledon, Liang Wang, Jiayu Peng, Hao Li, John M. Gregoire, Jens Hummelshoj, Thomas F. Jaramillo, Hongei Jia, Jens K. Norskov, Yuriy Roman-Leshkov, Yang Shao-Horn, Brian D. Storey, Santosh K. Suram, Steven B. Torrisi, Joseph H. Montoya. Energy & Environmental Science, 15, 3775-3794. 2022.
Screening binary alloys for electrochemical CO 2 reduction towards multi-carbon products. Jiang Li , Joakim Halldin Stenlid , Michael T Tang, Hong-Jie Peng , Frank Abild-Pedersen. Journal of Materials Chemistry A, 10, 16171-16181. 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.
First-Row Transition Metal Antimonates for the Oxygen Reduction Reaction. G.T. Kasun Kalhara Gunasooriya, Melissa E. Kreider, Yunzhi Liu, Jose A. Zamora Zeledon, Zhenbin Wang, Eduardo Valle, An-Chih Yang, Alessandro Gallo, Robert Sinclair, Michaela Burke Stevens, Thomas F. Jaramillo, Jens K. Norskov. ACS Nano, 16, 6334-6348. 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.
Engineering metal–metal oxide surfaces for high-performance oxygen reduction on Ag–Mn electrocatalysts. Jose A. Zamora Zeledon, G.T. Kasun Kalhara Gunasooriya, Gaurav A. Kamat, Melissa E. Kreider, Micha Ben-Naim, McKenzie A. Hubert, Jaime E. Aviles Acosta, Jens K. Norskov, Michaela Burke Stevens, Thomas F. Jaramillo. Energy & Environmental Science, 15, 1611-1629. 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.
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.
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.
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.
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.
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.
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.
MCML: combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. Kris Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss. Journal of Computational Chemistry. 2021.
Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces. Akhade, Sneha A., Jayathilake, Buddhinie S., Weitnzer, Stephen E., Eshelman, Hannah V., Hamilton, Julie, Feaster, Jeremy T., Wakerley, David W., Wang, Lei, Lamaison, Sarah, Lee, Dong Un, Hahn, Christopher, Jaramillo, Thomas F., Duoss, Eric B., Baker, Sarah E., Varley, Joel B.. ACS Applied Energy Materials, 4, 8201-8210. 2021.
Dynamics and Hysteresis of Hydrogen Intercalation and Deintercalation in Palladium Electrodes: A Multimodal In Situ X-ray Diffraction, Coulometry, and Computational Study. Alan T. Landers, Hongjie Peng, David M. Koshy, Soo Hong Lee, Jeremy T. Feaster, John C. Lin, Jeffrey W. Beeman, Drew Higgins, Junko Yano, Walter S. Drisdell, Ryan C. Davis, Michal Bajdich, Frank Abild-Pedersen, Apurva Mehta , Thomas F. Jaramillo, Christopher Hahn. Chemistry of Materials , 33, 5872-5884. 2021.
Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site. Tao Wang, Frank Abild-Pedersen. Proceedings of the National Academy of Sciences, 118, e2106527118. 2021.
Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction. Zamora Zeledon, Jose A., Kamat, Gaurav Ashish, Gunasooriya, G. T. Kasun, Norskov, Jens K., Stevens, Michaela Burke, Jaramillo, Thomas F.. ChemElectroChem, 8, 2467-2478. 2021.