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CO2 Oxidative Ethane Dehydrogenation on CeO2/SiO2-Supported NiFe3 Catalysts. Rachel Spurlock, Ezgi Erdem, Sang-Won Lee, Junjie Chen, Alessandro Gallo, Adam C. Nielander, Thomas F. Jaramillo. ChemCatChem, 17, e202402030. 2025.
In Situ Neutron Reflectometry Reveals the Interfacial Microenvironment Driving Electrochemical Ammonia Synthesis. Valerie A. Niemann, Mathieu Doucet, Peter Benedek, Niklas H. Deissler, Jon Bjarke Valbaek, Sang-Won Lee, Isabela Rios Amador, Wrayzene L. Willoughby, Ib Chorkendorff, Adam C. Nielander, Willam A. Tarpeh, Thomas F. Jaramillo. Journal of the American Chemical Society, 147, 12469-12480. 2025.
Multimodal In Situ Characterization Uncovers Unexpected Stability of a Cobalt Electrocatalyst for Acidic Sustainable Energy Technologies. Ashton M. Aleman, Colin F. Crago, Gaurav A. Kamat, Aniket S. Mule, Jaime E. Aviles Acosta, Jesse E. Matthews, Nathaniel Keyes, Ryan T. Hannagan, Adam C. Nielander, Michaela Burke Stevens, Thomas F. Jaramillo. Journal of the American Chemical Society, 147, 10309-10319. 2025.
Facet-Dependent Catalytic Selectivity for Electrochemical Reduction of CO on Copper. Viswanath Pasumarthi , Michal Bajdich, Frank Abild-Pedersen. J. Phys. Chem C.. 2025.
Resolution of Selectivity Steps of CO Reduction Reaction on Copper by Quantum Monte Carlo. Roman Fanta, Michal Bajdich. The Journal of Physical Chemistry Letters
On-line Inductively Coupled Plasma Mass Spectrometry Reveals Material Degradation Dynamics of Au and Cu Catalysts during Electrochemical CO2 Reduction. Katherine Yan, Sang-Won Lee, Kyra M. K. Yap, Aniket S. Mule, Ryan T. Hannagan, Jesse E. Matthews, Gaurav A. Kamat, Dong Un Lee, Michaela Burke Stevens, Adam C. Nielander, Thomas F. Jaramillo. Journal of the American Chemical Society, 147, 4079-4088. 2025.
Operando Characterization of Fe in Doped Nix(Fe1–x)OyHz Catalysts for Electrochemical Oxygen Evolution. Joakim Halldin Stenlid, Mikaela Görlin, Oscar Diaz-Morales, Bernadette Davies, Vladimir Grigorev, David Degerman, Aleksandr Kalinko, Mia Börner, Mikhail Shipilin, Matthias Bauer, Alessandro Gallo, Frank Abild-Pedersen, Michal Bajdich, Anders Nilsson, Sergey Koroidov. JACS
Temperature-dependent solid electrolyte interphase reactions drive performance in lithium-mediated nitrogen reduction to ammonia. Peter Benedek, Yamile E. Cornejo-Carrillo, Alden H. O'Rafferty, Valerie A. Niemann, Sang-Won Lee, Eric J. McShane, Matteo Cargnello, Adam C. Nielander, Thomas F. Jaramillo. Joule, 9, 101810. 2025.
Structural Transformation and Degradation of Cu Oxide Nanocatalysts during Electrochemical CO2 Reduction. Soo Hong Lee, Jaime E. Aviles Acosta, Daewon Lee, David M. Larson, Hui Li, Junjie Chen, Jinyoung Lee, Ezgi Erdem, Dong Un Lee, Sarah J. Blair, Alessandro Gallo, Haimei Zheng, Adam C. Nielander, Christopher J. Tassone, Thomas F. Jaramillo, Walter Drisdell. Journal of the American Chemical Society. 2025.
Coupling Anionic Oxygen Redox with Selenium for Stable High-Voltage Sodium Layered Oxide Cathodes. Zhichen Xue, Neha Bothra, Dechao Meng, Dechao Meng, Guangxia Feng, Yuqi Li, Tony Cui, Hongchang Hao, Sang‐Jun Lee, Yijin Liu, Michal Bajdich, Jagjit Nanda, Xueli Zheng. Advanced Functional Materials
Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr3 Perovskite Nanocrystals. Md Samim Hassan, Pooja Basera, Bilawal Khan, Arsenii S Portniagin, Kunnathodi Vighnesh, Ye Wu, Daniil A Rusanov, Maria Babak, Jr-Hau He, Michal Bajdich, Andrey L Rogach. JACS. 2025.
Operando Surface-Enhanced Infrared Spectroscopy Connects Interfacial Dynamics with Reaction Kinetics During Electrochemical CO2 Reduction on Copper. Jesse E. Matthews, Jaime E. Avilés Acosta, Sang-Won Lee, Dongrak Oh, Tiras Y. Lin, Kyra M. K. Yap, Junjie Chen, Ji-Wook Jang, Dong Un Lee, Adam C. Nielander, Thomas F. Jaramillo. ACS Catalysis, 15, 381-391. 2025.
Electrodialysis and nitrate reduction (EDNR) to enable distributed ammonia manufacturing from wastewaters. Jinyu Guo, Matthew J. Liu, Chloe Laguna, Dean M. Miller, Kindle S. Williams, Brandon D. Clark, Carolina Muñoz, Sarah J. Blair, Adam C. Nielander, Thomas F. Jaramillo, William A. Tarpeh. Energy and Environmental Science. 2024.
Addressing challenges for operating electrochemical solar fuels technologies under variable and diurnal conditions. Kyra M. K. Yap, Sol A Lee, Tobias A. Kistler, Darci K. Collins, Emily L. Warren, Harry A. Atwater, Thomas F. Jaramillo, Chengxiang Xiang, Adam C. Nielander. Frontiers in Energy Research, 12. 2024.
In situ formation of liquid crystal interphase in electrolytes with soft templating effects for aqueous dual-electrode-free batteries. Yuqi Li, Xueli Zheng, Evan Z. Carlson, Xin Xiao, Xiwen Chi, Louisa C. Greenburg, Ge Zhang, Elizabeth Zhang, Chenwei Liu, Yufei Yang, Mun Sek Kim, Guangxia Feng, Pu Zhang, Hance Su, Xun Guan, Jiawei Zhou, Yecun Wu, Zhichen Xue, Weiyu Li, Michal Bajdich, Yi Cui. Nature Energy. 2024.
Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block. Filippo Balzaretti, Johannes Voss. Journal of Chemical Theory and Computation. 2024.
CO2 Conversion to Butene via a Tandem Photovoltaic–Electrochemical/Photothermocatalytic Process: A Co-Design Approach to Coupled Microenvironments. Kyra M. K. Yap, Aisulu A. Aitbekova, Matthew Salazar, Tobias A. Kistler, Melane Rodriguez Pabon, Magel P. Su, Nicholas B. Watkins, Sang-Won Lee, Peter Agbo, Adam Z. Weber, Jonas C. Peters, Theodor Agapie, Adam C. Nielander, Harry A. Atwater, Thomas F. Jaramillo, Alexis T. Bell. ACS Energy Letters, 4369-4377. 2024.
Oxidizing Role of Cu Cocatalysts in Unassisted Photocatalytic CO2 Reduction Using p‑GaN/Al2O3/Au/Cu Heterostructures. Marija R. Zoric, Pooja Basera, Levi D. Palmer, Aisulu Aitbekova, Natalia Powers-Riggs, Hyeongtaek Lim, Wenhui Hu, Angel T. Garcia-Esparza, Hori Sarker, Frank Abild-Pedersen, Harry A. Atwater, Scott K. Cushing, Michal Bajdich, Amy A. Cordones. ACS Nano
Alkali Cation-Induced Cathodic Corrosion in Cu Electrocatalysts. Liu, S., Li, Y., Wang, D., Xi, S., Xu, H., Wang, Y., Li, X., Zang, W., Liu, W., Su, M., Yan, K., Nielander, A. C., Wong, A. B., Lu, J., Jaramillo, T. F., Wang, L., Canepa, P., He, Q.. Nature Communications , 15, 5080. 2024.
Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions. Carmen Martínez-Alonso, Valentin Vassilev-Galindo, Benjamin M. Comer, Frank Abild-Pedersen, Kirsten T. Winther, Javier LLorca. Catalysis Science and Technology, 14, 3784-3799. 2024.
Sub-Volt Conversion of Activated Biochar and Water for H2 Production near Equilibrium via Biochar-Assisted Water Electrolysis. Kani, N. C., Chauhan, R., Olusegun, S. A., Sharan, I., Katiyar, A., House, D. W., Lee, S.-W., Jairamsingh, A., Bhawnani, R. R., Choi, D., Nielander, A. C., Jaramillo, T. F., Lee, H.-S., Oroskar, A., Srivastava, V. C., Sinha, S., Gauthier, J. A., Singh, M. R.. Cell Reports Physical Science, 5, 102013. 2024.
Coverage, repulsion, and reactivity of hydrogen on High-Entropy alloys. Frederik C Østergaard, Frank Abild-Pedersen, Jan Rossmeisl. Journal of Catalysis, 435, 115570. 2024.
Tuning Two-Dimensional Phthalocyanine Dual Site Metal–Organic Framework Catalysts for the Oxygen Reduction Reaction. Lingze Wei, Md Delowar Hossain, Gan Chen, Gaurav A. Kamat, Melissa E. Kreider, Junjie Chen, Katherine Yan, Zhenan Bao, Michal Bajdich, Michaela Burke Stevens , Thomas Francisco Jaramilo. 2024.
Machine learning for accuracy in density functional approximations. Johannes Voss. Journal of Computational Chemistry. 2024.
Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance. Shyam Deo, Melissa Kreider, Gaurav Kamat, McKenzie Hubert, José A. Zamora Zeledón, Lingze Wei, Jesse Matthews, Nathaniel Keyes, Ishaan Singh, Thomas Jaramillo, Frank Abild-Pedersen, Michaela Burke Stevens, Kirsten Winther, Johannes Voss. ChemPhysChem. 2024.
Prediction of O and OH Adsorption on Transition Metal Oxide Surfaces from Bulk Descriptors. Benjamin M. Comer, Neha Bothra, Jaclyn R. Lunger, Frank Abild-Pedersen, Michal Bajdich, Kirsten T. Winther. ACS Catalysis, 14,, 5286-5296. 2024.
Factors affecting the electron conductivity in single crystal Li7La3Zr2O12 and Li7P3S11. Samet Demir, Adem Tekin, Yu-Te Chan, Christoph Scheurer, Karsten Reuter, Alan Luntz, Johannes Voss. ACS Appl. Energy Mater.. 2024.
Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential. Joakim Halldin Stenlid, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 128, 4544-4558. 2024.
A Ce-CuZn catalyst with abundant Cu/Zn-OV-Ce active sites for CO2 hydrogenation to methanol. Runping Ye , Lixuan Ma, Jianing Mao, Xinyao Wang, Xiaoling Hong, Alessandro Gallo, Yanfu Ma, Wenhao Luo, Baojun Wang, Riguang Zhang, Melis Seher Duyar, Zheng Jiang , Jian Liu. Nature Communications
Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO2. Hori Pada Sarker, Frank Abild-Pedersen, Michal Bajdich . Chem Phys Chem. 2024.
Modeling diurnal and annual ethylene generation from solar-driven electrochemical CO2 reduction devices. Kyra M. K. Yap, William J. Wei, Melanie Rodriguez Pabon, Alex J. King, Justin C. Bui, Lingze Wei, Sang-Won Lee, Adam Z. Weber, Alexis T. Bell, Adam C. Nielander, Thomas F. Jaramillo. Energy and Environmental Science. 2024.
Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion-Substituted Zirconia Surfaces. Sukanya Sinha, Tejs Vegge, Kirsten T. Winther, Heine Anton Hansen. ChemPhysChem, e202300865. 2024.
Multi-scale physics of bipolar membranes in electrochemical processes. Justin C. Bui, Eric W. Lees, Daniela H. Marin, Nathan T. Stovall, Lihaokun Chen, Ahmet Kusoglu, Adam C. Nielander, Thomas F. Jaramillo, Shannon W. Boettcher, Alexis T. Bell, Adam Z. Weber. Nature Chemical Engineering, 1, 45-60. 2024.
A first principles approach to modeling surface site stabilities on multi-metallic catalysts. Shikha Saini , Joakim Halldin Stenlid, Shyam Deo, Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis, 14, 874-885. 2024.
Controlling Mass Transport in Direct Carbon Dioxide Zero-Gap Electrolyzers via Cell Compression. Dong Un Lee, Bjørt Joensen, Joel Jenny, Victoria M. Ehlinger, Sang-Won Lee, Kabir Abiose, Yi Xu, Amitava Sarkar, Tiras Y. Lin, Christopher Hahn, and Thomas F. Jaramillo. ACS Sustainable Chemistry & Engineering, 11, 16661-16668. 2023.
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss. Journal of Computational Chemistry. 2023.
Protocol for assembling and operating bipolar membrane water electrolyzers. Isabela Rios Amador, Ryan T. Hannagan, Daniela H. Marin, Joseph T. Perryman, Charline Remy, McKenzie A. Hubert, Grace A. Lindquist, Lihaokun Chen, Michaela Burke Stevens, Shannon W Boettcher, Adam C. Nielander, Thomas F. Jaramillo. STAR Protocols, 4. 2023.
Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis. Xianbao Fu, Valerie A. Niemann, Yuanyuan Zhou, Shaofeng Li, Ke Zhang, Jakob B. Pedersen, Mattia Saccoccio, Suzanne Z. Andersen, Kasper Enemark-Rasmussen, Peter Benedek, Aoni Xu, Niklas H. Diessler, Jon Bjarke Mygind, Adam C. Nielander, Jakob Kibsgaard, Peter C.K. Vesborg, Jens K. Norskov, Thomas F. Jaramillo, Ib Chorkendorff. Nature Materials. 2023.
Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities. Shyama Charan Mandal, Frank Abild-Pedersen. ACS Catalysis. 2023.
Quantifying Influence of the Solid-Electrolyte Interphase in Ammonia Electrosynthesis. Eric J. McShane, Valerie Niemann, Peter Benedek, Xianbao Fu, Adam C. Nielander, Ib Chorkendorff, Thomas F. Jaramillo, Matteo Cargnello. ACS Energy Letters, 4024-4032. 2023.
Synergistic Effects of Mixing and Strain in High Entropy Spinel Oxides for Oxygen Evolution Reaction. Jihyun Baek , Md Delowar Hossain , Pinaki Mukherjee, Junghwa Lee , Kirsten Winther , Juyoung Leem , Yue Jiang , William Chueh , Michal Bajdich, Xiaolin Zheng. Nature Communications. 2023.
A Comparative Study of Electrical Double Layer Effects for CO Reduction Reaction Kinetics. Viswanath Pasumarthi, Henry Yu, Sneha A Akhade, Frank Abild-Pedersen, Joel B Varley, Michal Bajdich. Journal of Physical Chemistry C. 2023.
Dynamic and reversible transformations of subnanometre-sized palladium on ceria for efficient methane removal. Dong Jiang, Gang Wan , Joakim Halldin Stenlid, Carlos E García-Vargas, Jianghao Zhang, Chengjun Sun, Junrui Li, Frank Abild-Pedersen, Christopher J Tassone, Yong Wang. Nature Catalysis, 6, 618-627. 2023.
Development of a versatile electrochemical cell for in situ grazing-incidence X-ray diffraction during non-aqueous electrochemical nitrogen reduction. Sarah J. Blair, Adam C. Nielander, Kevin H. Stone, Melissa E. Kreider, Valerie A. Niemann, Peter Benedek, Eric J. McShane, Alessandro Gallo, Thomas F. Jaramillo. Journal of Synchrotron Radiation, 30. 2023.
Combined, Time-Resolved, in Situ Neutron Reflectometry and X-Ray Diffraction Analysis of Dynamic SEI Formation during Electrochemical N2 Reduction. Sarah J. Blair, Mathieu Doucet, Valerie A. Niemann, Kevin Stone, Melissa Kreider, Jim Browning, Candice Halbert, Hanyu Wang, Peter Benedek, Eric McShane, Adam C. Nielander, Alessandro Gallo, Thomas F. Jaramillo. Energy and Environmental Science. 2023.
Tracking the Dynamics of a Ag-MnOx Oxygen Reduction Catalyst Using In Situ and Operando X-ray Absorption Near-Edge Spectroscopy. Johanna Schroeder, Jose A. Zamora Zeledon, Gaurav A. Kamat, Melissa E. Kreider, Lingze Wei, Aniket S. Mule, Armando Torres, Kyra Yap, Dimosthenis Sokaras, Alessandro Gallo, Michaela Burke Stevens , Thomas F. Jaramillo . ACS Energy Letters, 2962-2969. 2023.
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.
Assessing catalytic rates of bimetallic nanoparticles with active-site specificity: A case study using NO decomposition. Joakim Halldin Stenlid, Verena Streibel, Tej Salil Choksi, Frank Abild-Pedersen. Chem Catalysis, 3. 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.