SUNCAT Publications

Displaying 51 - 100 of 557
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.
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.
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.
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.
Ultrafast Adsorbate Excitation Probed with Subpicosecond-Resolution X-Ray Absorption Spectroscopy. Elias Diesen, 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, Piter S. Miedema, Roberto Costantini, Tony F. Heinz, Frank Abild-Pedersen, Johannes Voss, Alan C. Luntz, Anders Nilsson. Physical Review Letters, 127, 016802. 2021.
Insights and comparison of structure–property relationships in propane and propene catalytic combustion on Pd-and Pt-based catalysts. An-Chih Yang , Verena Streibel , Tej S Choksi , Hassan Aljama , Baraa Werghi , Simon R Bare , Roel S Sánchez-Carrera, Ansgar Schäfer , Yuejin Li , Frank Abild-Pedersen , Matteo Cargnello. Journal of Catalysis, 401, 89-101. 2021.
Understanding Degradation Mechanisms in SrIrO3 Oxygen Evolution Electrocatalysts: Chemical and Structural Microscopy at the Nanoscale. Ben-Naim, Micha, Liu, Yunzhi, Burke Stevens, Michaela, Lee, Kyuho, Wette, Melissa R., Boubnov, Alexey, Trofimov, Artem, Ievlev, Anton V., Belianinov, Alex, Davis, Ryan C., Clemens, Bruce M., Bare, Simon R., Hikita, Yasuyuki, Hwang, Harold Y., Higgins, Drew C., Sinclair, Robert, Jaramillo, Thomas F.. Advanced Functional Materials, 31. 2021.
Direct Integration of Strained-Pt Catalysts into Proton-Exchange-Membrane Fuel Cells with Atomic Layer Deposition. Xu, Shicheng, Wang, Zhaoxuan, Dull, Sam, Liu, Yunzhi, Lee, Dong Un, Lezama Pacheco, Juan S., Orazov, Marat, Vullum, Per Erik, Dadlani, Anup Lai, Vinogradova, Olga, Schindler, Peter, Tan, Qizhan, Schladt, Thomas D., Mueller, Jonathan E., Kirsch, Sebastian, Huebner, Gerold, Higgins, Drew, Torgensen, Jan, Viswanathan, Venkatasubramanian, Jaramillo, Thomas Francisco, Prinz, Fritz B.. Advanced Materials, 33. 2021.
Size-controlled nanocrystals reveal spatial dependence and severity of nanoparticle coalescence and Ostwald ripening in sintering phenomena. Emmett D. Goodman, Evan Z. Carlson, Elisabeth M. Dietze, Nadia Tahsini, Arun Johnson, Aisulu Aitbekova, Temy Nguyen Taylor, Philipp N. Plessow and Matteo Cargnello. Nanoscale, 13, 930-938. 2021.
Bimetallic effects on Zn-Cu electrocatalysts enhance activity and selectivity for the conversion of CO2 to CO. Lei Wang , Hongjie Peng, Sarah Lamaison, Zhifu Qi, David M. Koshy, Michaela Burke Stevens, David Wakerley, José A. Zamora Zeledón, Laurie A. King, Lan Zhou, Yungchieh Lai, Marc Fontecave, John Gregoire, Frank Abild-Pedersen, Thomas F. Jaramillo, Christopher Hahn. Chemical Catalysis. 2021.
Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene. Tao Wang, Xinjiang Cui, Kirsten T Winther, Frank Abild-Pedersen, Thomas Bligaard, Jens K Nørskov. ACS Catalysis, 11, 6290-6297. 2021.
Phosphate-passivated mordenite for tandem-catalytic conversion ofsyngas to ethanol or acetic acid. Upham, D. Chester, Orazov, Marat, Jaramillo, Thomas F.. Journal of Catalysis, 39, 132-141. 2021.
Isolating the Electrocatalytic Activity of a Confined NiFe Motif within Zirconium Phosphate. Joel Sanchez , Michaela Burke Stevens , Alexandra R. Young, Alessandro Gallo , Meng Zhao , Yunzhi Liu , Mario V. Ramos‐Garcés , Micha Ben‐Naim , Jorge L. Colón , Robert Sinclair, Laurie A. King, Michal Bajdich, Thomas F. Jaramillo. Adv. Energy Mater., 2003545. 2021.
Bridging thermal catalysis and electrocatalysis: Catalyzing CO2 conversion with carbon‐based materials. David M. Koshy, Sindhu Nathan, Arun Asundi, Ahmed Abdellah, Samuel Dull, David Cullen, Drew Higgins, Zhenan Bao, Stacey Bent, Thomas F. Jaramillo. Angewandte Chemie International Edition. 2021.
Epitaxial Stabilization and Oxygen Evolution Reaction Activity of Metastable Columbite Iridium Oxide. Kyuho Lee, Raul A. Flores, Yunzhi Liu, Bai Yang Wang, Yasuyuki Hikita, Robert Sinclair, Michal Bajdich, Harold Y. Hwang. ACS Applied Energy Materials, 4, 3074-3082. 2021.
Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins. Tao Wang, Guomin Li, Xinjiang Cui, Frank Abild-Pedersen. Proceedings of the National Academy of Sciences, 118, e2024666118. 2021.
Operando Study of Thermal Oxidation of Monolayer MoS2. Sangwook Park, Angel T. Garcia-Esparza, Hadi Abroshan, Baxter Abraham, John Vinson, Alessandro Gallo, Dennis Nordlund, Joonsuk Park, Taeho Roy Kim, Lauren Vallez, Roberto Alonso-Mori, Dimosthenis Sokaras, Xiaolin Zheng. Advanced Science, 2002768. 2021.
Impurity control in catalyst design: The role of sodium in promoting and stabilizing Co and Co2C for syngas conversion. Arun S. Asundi , Adam S. Hoffman , Sindhu S. Nathan, Alexey Boubnov , Simon R. Bare, Stacey F. Bent. ChemCatChem, 13, 1186-1194. 2021.
Advanced manufacturing for electrosynthesis of fuels and chemicals from CO2. Daniel Corral, Jeremy T. Feaster, Sadaf Sobhani, Joshua R. DeOtte, Dong Un Lee, Andrew A. Wong, Julie Hamilton, Victor A. Beck, Amitava Sarkar, Christopher Hahn, Thomas F. Jaramillo, Sarah E. Baker, Eric B. Duoss. Energy and Environmental Science. 2021.
A refraction correction for buried interfaces applied to in situ grazing-incidence X-ray diffraction studies on Pd electrodes. Alan T. Landers, David M. Koshy, Soo Hong Lee, Walter S. Drisdell, Ryan C. Davis, Christopher Hahn, Apurva Mehta, Thomas F. Jaramillo. Journal of Synchrotron Radiation, 28, 919-923. 2021.
Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction. José A. Zamora Zeledón, Michaela Burke Stevens, G. T. Kasun Kalhara Gunasooriya, Alessandro Gallo, Alan T. Landers, Melissa E. Kreider, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo. Nature Communication, 12, 1-9. 2021.
Understanding Support Effects of ZnO-Promoted Co Catalysts for Syngas Conversion to Alcohols Using Atomic Layer Deposition. Sindhu S. Nathan, Arun S. Asundi , Joseph A. Singh , Adam S. Hoffman , Alexey Boubnov , Jiyun Hong , Simon R. Bare, Stacey F. Bent. ChemCatChem, 13, 770-781. 2021.
Oxidation State and Surface Reconstruction of Cu under CO2 Reduction Conditions from In Situ X-ray Characterization. Soo Hong Lee, John C. Lin, Maryam Farmand, Alan T. Landers, Jeremy T. Feaster, Jaime E. Avilés Acosta, Jeffrey W. Beeman, Yifan Ye, Junko Yano, Apurva Mehta, Ryan C. Davis, Thomas F. Jaramillo, Christopher Hahn, Walter S. Drisdell. Journal of the American Chemical Society, 143, 588-592. 2021.
Understanding Selectivity in CO2 Hydrogenation to Methanol for MoP Nanoparticle Catalysts Using In Situ Techniques. Melis S. Duyar, Alessandro Gallo , Samuel K. Regli, Jonathan L. Snider, Joseph A. Singh , Eduardo Valle, Joshua McEnaney, Stacey F. Bent , Magnus Rønning, Thomas F. Jaramillo. Catalysts, 11, 143. 2021.
CO as a Probe Molecule to Study Surface Adsorbates during Electrochemical Oxidation of Propene. Anna Winiwarter, Michael J. Boyd , Soren B. Scott, Drew C. Higgins , Brian Seger, Ib Chorkendorff, Thomas F. Jaramillo. ChemElectroChem, 8, 250-256. 2021.
Tuning electrochemially driven surface transformation in atomically flat LaNiO3 thin films for enhanced water electrolysis. Christoph Baeumer, Jiang Li, Qiyang Lu, Allen Yu-Lun Liang, Lei Jin, Henrique Perin Martins, Tomáš Duchoň, Maria Glöß, Sabrina M. Gericker, Marcus A. Wohlgemuth, Margret Giesen, Emily E. Penn, Regina Dittmann, Felix Gunkel, Rainer Waser, Michal Bajdich, Slavomír Nemšák, J. Tyler Mefford , William C. Chueh . Nature Materials
Bottom-Up Fabrication of Oxygen Reduction Electrodes with Atomic Layer Deposition for High-Power-Density PEMFCs. Samuel M. Dull, Shicheng Xu, Timothy Goh, Dong Un Lee, Drew Higgins, Marat Orazov, David M. Koshy, Per Erik Vullum, Sebastian Kirsch, Gerold Huebner, Jan Torgersen, Thomas F. Jaramillo, Fritz Prinz. Cell Reports Physical Science, 2
Bottom-Up Fabrication of Oxygen Reduction Electrodes with Atomic Layer Deposition for High-Power-Density PEMFCs. Samuel M. Dull, Shicheng Xu, Timothy Goh, Dong Un Lee, Drew Higgins, Marat Orazov, David M. Koshy, Per Erik Vullum, Sebastian Kirsch, Gerold Huebner, Jan Torgersen, Thomas F. Jaramillo, Fritz Prinz. Cell Reports Physical Science, 2
Identifying and Tuning the In Situ Oxygen-Rich Surface of Molybdenum Nitride Electrocatalysts for Oxygen Reduction. Michaela Burke Stevens , Melissa E. Kreider, Anjli M. Patel, Zhenbin Wang, Yunzhi Liu, Brenna M. Gibbons, Michael J. Statt, Anton V. Ievlev, Robert Sinclair, Apurva Mehta, Ryan C. Davis, Jens K. Norskov, Alessandro Gallo, Laurie A. King, Thomas F. Jaramillo. ACS Applied Energy Materials, 12, 12433-12446. 2020.
Tungsten oxide-coated copper gallium selenide sustains long-term solar hydrogen evolution. David W. Palm, Christopher P. Muzzillo, Micha Ben-Naim, Imran Khan, Nicolas Gaillard, Thomas F. Jaramillo. Sustainable Energy Fuels, 5, 384-390. 2021.
The Role of Atomic Carbon in Directing Electrochemical CO(2) Reduction to Multicarbon Products. Hongjie Peng, Michael T. Tang, Xinyan Liu, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen . Energy & Environmental Science. 2020.
A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts. Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. npj Computational Materials, 6. 2020.
Accuracy of XAS theory for unravelling structural changes of adsorbates: CO on Ni(100). Elias Diesen, Gabriel L. S. Rodrigues, Alan Luntz, Frank Abild-Pedersen, Lars G. M. Pettersson, Johannes Voss. AIP Advances , 10. 2020.
Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction. Thomas Ludwig, Joseph A. Gauthier, Colin F. Dickens, Kristopher S. Brown, Stefan Ringe, Karen Chan, Jens K. Nørskov. Journal of Physical Chemistry C. . 2020.
Scaling Relationships and Volcano Plots in Homogeneous Catalysis. Megha Anand, Brian A. Rohr, Michael J. Statt, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 11, 8518. 2020.
Cobalt Porphyrin Intercalation into Zirconium Phosphate Layers for Electrochemical Water Oxidation. Isabel Barraza Alvarez, Yanyu Wu, Joel Sanchez, Yulu Ge, Mario V. Ramos-Garcés, Tong Chu, Thomas F. Jaramillo, Jorge L. Colón , Dino Villagrán . Sustainable Energy and Fuels, 5, 430-437. 2020.
Nanosized Zirconium Porphyrinic Metal–Organic Frameworks that Catalyze the Oxygen Reduction Reaction in Acid. Gan Chen, Michaela Burke Stevens, Yunzhi Liu, Laurie A. King, Jihye Park, Taeho Roy Kim, Robert Sinclair, Thomas F. Jaramillo, Zhenan Bao. Small Methods, 4, 2000085. 2020.
Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores. McKenzie A. Hubert, Anjli M. Patel, Alessandro Gallo, Yunzhi Liu, Eduardo Valle, Micha Ben-Naim, Joel Sanchez, Dimosthenis Sokaras, Robert Sinclair, Jens K. Nørskov, Laurie A. King, Michal Bajdich, Thomas F. Jaramillo. ACS Catal.. 2020.
Scaling Relationships and Volcano Plots in Homogeneous Catalysis. Megha Anand, Brian Rohr, Michael J. Statt , Jens K. Nørskov. The Journal of Physical Chemistry Letters, 11, 8518-8526. 2020.
Enhanced alcohol production over binary Mo/Co carbide catalysts in syngas conversion. Arun S. Asundi, Adam S.Hoffman, Miaofang Chi, Sindhu S.Nathan, Alexey Boubnov, Jiyun Hong , Simon R. Bare, Stacey F. Bent. Journal of Catalysis, 391, 446-458. 2020.
Direct Characterization of Atomically Dispersed Catalysts: Nitrogen‐Coordinated Ni Sites in Carbon‐Based Materials for CO2 Electroreduction. David M. Koshy, Alan T. Landers, David A. Cullen, Anton V. Ievlev, Harry M. Meyer III, Christopher Hahn, Zhenan Bao, Thomas F. Jaramillo. Advanced Energy Materials, 2001836. 2020.
From electricity to fuels: Descriptors for C1 selectivity in electrochemical CO2 reduction. Michael T. Tang, Hongjie Peng, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen. Applied Catalysis B: Environmental, 279, 119384. 2020.
Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction. Jihye Park, Zhihua Chen, Raul A. Flores, Gustaf Wallnerström, Ambarish Kulkarni, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. ACS Applied Materials & Interfaces, 12, 39074-39081. 2020.
Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies. Yuji Hamamoto, Sasfan Arman Wella , Kouji Inagaki, Frank Abild-Pedersen, Thomas Bligaard, Ikutaro Hamada, Yoshitada Morikawa. Physical Review B, 102, 075408. 2020.
Addressing the Stability Gap in Photoelectrochemistry: Molybdenum Disulfide Protective Catalysts for Tandem III-V Unassisted Solar Water Splitting. Micha Ben-Naim, Reuben J. Britto, Chase W. Aldridge, Rachel Mow, Myles A. Steiner, Adam C. Nielander, Laurie A. King, Daniel J. Friedman, Todd G. Deutsch, James L. Young, Thomas F. Jaramillo. ACS Energy Letters, 5, 2631-2640. 2020.
Autonomous intelligent agents for accelerated materials discovery. Joseph H. Montoya, Kirsten T. Winther, Raul A. Flores, Thomas Bligaard, Jens S. Hummelsøj, Muratahan Aykol. Chemical Science, 11, 8517-8532. 2020.
Readily Constructed Glass Piston Pump for Gas Recirculation. Adam C. Nielander, Sarah J. Blair, Joshua M. McEnaney, Jay A. Schwalbe, Tom Adams, Sawson Taheri, Lei Wang, Sungeun Yang, Matteo Cargnello, Thomas F. Jaramillo. ACS Omega, 5, 16455-16459. 2020.
Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111). Nick Gerrits, Jan Geweke, Egidius W.F. Smeets, Johannes Voss, Alec M. Wodtke, Geert-Jan Kroes. The Journal of Physical Chemistry C. 2020.