SUNCAT Publications

Displaying 1 - 50 of 462
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. 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.
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.
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.
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.
Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction. Raul A. Flores, Christopher Paolucci, Kirsten T. Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard. Journal of Chemistry of Materials. 2020.
Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights. An-Chih Yang, Tej Choksi, Verena Streibel, Hassan Aljama, Cody J Wrasman, Luke T Roling, Emmett D Goodman, Dionne Thomas, Simon R Bare, Roel S Sánchez-Carrera, Ansgar Schäfer, Yuejin Li, Frank Abild-Pedersen, Matteo Cargnello. Proceedings of the National Academy of Sciences, 117, 14721-14729. 2020.
Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111) and Au(100) Electrodes. Sara R. Kelly, Charlotte Kirk, Karen Chan, Jens K. Nørskov. Journal of Physical chemistry C. 2020.
Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts. Sudarashan Vijay, Joseph A. Gauthier, Hendrik H. Heenen, Vanessa J. Bukas , Henrik H. Kristoffersen, Karen Chan. ACS Catalysis, 10, 7826-7835. 2020.
Highly Active Bifunctional Oxygen Electrocatalytic Sites Realized in Ceria–Functionalized Graphene. Simranjit Grewal, Angela Macedo Andrade, Ziqi Liu, Jose Antonio Garrido Torres, Art J. Nelson, Ambarish Kulkarni, Michal Bajdich, Min Hwan Lee. Advanced Sustainable Systems . 2020.
A Cyclic Electrochemical Strategy to Produce Acetylene from CO2, CH4, or Alternative Carbon Sources. Josh M. McEnaney, Brian A. Rohr, Adam C. Nielander, Aayush R. Singh, Laurie A. King, Jens K. Nørskov, Thomas F. Jaramillo. Sustainable Energy Fuels, 4, 2752-2759. 2020.
A cyclic electrochemical strategy to produce acetylene from CO2, CH4, or alternative carbon sources. Joshua M. McEnaney, Brian A. Rohr, Adam C. Nielander, Aayush R. Singh, Laurie A. King, Jens K. Norskov, Thomas F. Jaramillo. Sustainable Energy & Fuels, 4, 2752-2759. 2020.
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches. Hendrik H. Heenen , Joseph A. Gauthier, Henrik H. Kristoffersen, Thomas Ludwig, Karen Chan. The Journal of Chemical Physics, 152, 144703. 2020.
Nitride or Oxynitride? Elucidating the Composition–Activity Relationships in Molybdenum Nitride Electrocatalysts for the Oxygen Reduction Reaction. Melissa E. Kreider, Michaela Burke Stevens, Yunhzi Liu, Anjli M. Patel, Michael J. Statt, Brenna M. Gibbons, Alessandro Gallo , Micha Ben-Naim, Apurva Mehta, Ryan C. Davis, Anton V. Levlev, Jens K. Nørskov , Robert Sinclair, Laurie A. King, Thomas F. Jaramillo. Chemistry of Materials, 32, 2946-2960. 2020.
Low-pressure methanol synthesis from CO2 over metal-promoted Ni-Ga intermetallic catalysts. Melis S. Duyar, Alessandro Gallo, Jonathan L. Snider, Thomas F. Jaramillo. Journal of CO2 Utilization, 39. 2020.
Ultrastable molybdenum disulfide-based electrocatalyst for hydrogen evolution in acidic media. Yunxing Zhao, Jeemin Hwang, Michael T. Tang, Hoje Chun, Xingli Wang, Hu Zhao, Karen Chan, Byungchan Han, Pingqi Gao, Hong Li. Journal of Power Sources, 456, 227998. 2020.
Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities. verena Streibel, Tej S. Choksi, Frank Abild-Pedersen. The Journal of Chemical Physics, 152, 094701. 2020.
Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights. Tej S. Choksi, Verena Streibel, Frank Abild-Pedersen. The Journal of Chemical Physics, 152, 094702. 2020.
Electrolyte Engineering for Efficient Electrochemical Nitrate Reduction to Ammonia on a Titanium Electrode. Joshua M. McEnaney, Sarah J. Blair, Adam C. Nielander, Jay A. Schwalbe, David M. Koshy, Matteo Cargnello, Thomas F. Jaramillo. ACS Sustainable Chemistry & Engineering, 8, 2672-2681. 2020.
Using Microenvironments to Control Reactivity in CO2 Electrocatalysis. Christopher Hahn, Thomas F. Jaramillo. Joule, 4, 292-294. 2020.
Implications of the Fractional Charge of Hydroxide at the Electro-Chemical Interface. Joseph A. Gauthier, Leanne D. Chen, Michal Bajdich, Karen Chan. Physical Chemistry Chemical Physics
Micro-Kinetic Model of Electrochemical Carbon Dioxide Reduction over Platinum in Non-Aqueous Solvents. Brian Andrew Rohr, Aayush R. Singh, Joseph A Gauthier, Michale John Statt, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2020.
Selective reduction of CO to acetaldehyde with CuAg electrocatalysts. Lei Wang, Drew C. Higgins, Yongfei Ji, Carlos G. Morales-Guio, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. Proceedings of the National Academy of Sciences. 2020.
A Spin Coating Method To Deposit Iridium-Based Catalysts onto Silicon for Water Oxidation Photoanodes. Micha Ben-Naim, David W. Palm, Alaina L. Strickler, Adam C. Nielander, Joel Sanchez, Laurie A. King, Drew C. Higgins, Thomas F. Jaramillo. ACS Applied Materials & Interfaces, 12, 5901-5908. 2020.
Interpreting Tafel Behavior of Consecutive Electrochemical Reactions through Combined Thermodynamic and Steady State Microkinetic Approaches. J. Tyler Mefford, Zhenghang Zhao, Michal Bajdich, William C. Chueh. Energy & Environmental Science, 13, 622-634. 2020.
Understanding the Origin of Highly Selective CO2 Electroreduction to CO on Ni, N-doped Carbon Catalysts. David M. Koshy, Shucheng Chen, Dong Un Lee, Michaela Burke Stevens, Ahmed M. Abdellah, Samuel M. Dull, Gan Chen, Dennis Nordlund, Alessandro Gallo, Christopher Hahn, Drew C. Higgins, Zhenan Bao, Thomas F. Jaramillo. Angewandte Chemie International Edition. 2020.
Mechanisms of two-electron and four-electron electrochemical oxygen reduction reactions at nitrogen-doped reduced graphene oxide. HW Kim, VJ Bukas, H Park, S Park, KM Diederichsen, J Lim, YH Cho, J Kim, W Kim, TH Han, J Voss, AC Luntz, BD McCloskey. ACS Catalysis, 10, 852-863. 2020.
A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH3 Electrosynthesis. Jay A. Schwalbe, Michael J. Statt, Cullen Chosy, Aayush R. Singh, Brian A. Rohr, Adam C. Nielander , Suzanne Z. Andersen, Josh M. McEnaney, Jon G. Baker, Thomas F. Jaramillo, Jens K. Norskov, Matteo Cargnello. ChemElectroChem, 7, 1542-1549. 2020.
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold. Stefan Ringe, Carlos G. Morales-Guio, Leanne D. Chen, Meredith Fields, Thomas F. Jaramillo, Christopher Hahn, Karen Chan. Nature Communications, 11, 33. 2020.
A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH3 Electrosynthesis. Jay A. Schwalbe, Michael J. Statt, Cullen Chosy, Aayush R. Singh, Brian Rohr, Adam C. Nielander, Suzanne Z. Andersen, Joshua M. McEnaney, Jon G. Baker, Thomas F. Jaramillo, Jens K. Norskov, Matteo Cargnello. ChemElectroChem, 7, 1542. 2020.
Confined local oxygen gas promotes electrochemical water oxidation to hydrogen peroxide. Chuan Xia, Seoin Back, Stefan Ringe, Kun Jiang, Fanhong Chen, Xiaoming Sun , Samira Siahrostami, Karen Chan, Haotian Wang. Nature Catalysis, 3, 125-134. 2020.
Synergistic enhancement of electrocatalytic CO2 reduction to C2 oxygenates at nitrogen-doped nanodiamonds/Cu interface. Hongxia Wang, Yan-Kai Tzeng, Yongfei Ji, Yanbin Li, Jun Li, Xueli Zheng, Ankun Yang, Yayuan Liu, Yongji Gong, Lili Cai, Yuzhang Li, Xiaokun Zhang, Wei Chen, Bofei Liu, Haiyu Lu, Nicholas A. Melosh, Zhi-Xun Shen, Karen Chan, Tianwei Tan, Steven Chu, Yi Cui. Nature Nanotechnology, 15, 131-137. 2020.
Morphology control of metal-modified zirconium phosphate support structures for the oxygen evolution reaction. Mario V. Ramos-Garcés, Joel Sanchez, Kálery La Luz-Rivera, Daniel E. Del Toro-Pedrosa, Thomas F. Jaramillo, Jorge L. Colón. Dalton Transactions, 49, 3892-3900. 2020.
The Materials Research Platform: Defining the Requirements from User Stories. M. Aykol, J. S. Hummelshøj, A. Anapolsky, K. Aoyagi, M. Z. Bazant, T. Bligaard, R. D. Braatz, S. Broderick, D. Cogswell, J. Dagdelen, W. Drisdell, E. Garcia, K. Garikipati, V. Gavini, W. E. Gent, L. Giordano, C. P. Gomez, R. Gomez-Bombarelli, C. Balaji Gopal, J. M. Gregoire, J. C. Grossman, P. Herring, L. Hung, T. F. Jaramillo, L. King, H.-K. Kwon, R. Maekawa, A. M. Minor, J. H. Montoya, T. Mueller, C. Ophus, K. Rajan, R. Ramprasad, B. Rohr, D. Schweigert, Y. Shao-Horn, Y. Suga, S. K. Suram, V. Viswanathan, J. F. Whitacre, A. P. Willard, O. Wodo, C. Wolverton, B. D. Storey. Matter, 1, 1433-1438. 2019.
Understanding Structure-Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols. Arun Somayaji Asundi, Adam S. Hoffman, Pallavi Bothra, Alexey Boubnov, Fernando Vila, Nuoya Yang, Joseph A. Singh, Li Zeng, James A. Raiford, Frank Abild-Pedersen, Simon R. Bare, Stacey F. Bent. Journal of American Chemical Society. 2019.
Facile Electron Transfer to CO 2 During Adsorption at the Metal | Solution Interface. Joseph A Gauthier, Meredith Fields, Michal Bajdich, Leanne D Chen, Robert B. Sandberg, Karen Chan, Jens K. Nørskov. 2019.
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics. Joseph A. Gauthier, Colin F. Dickens, Hendrik H. Heenen, Sudarshan Vijay, Stefan Ringe, Karen Chan. Journal of Chemical Theory and Computation, 15, 6895-6906. 2019.
Ni5Ga3 catalysts for CO2 reduction to methanol: Exploring the role of Ga surface oxidation/reduction on catalytic activity. Alessandro Gallo, Jonathan L. Snider, Dimosthenis Sokaras, Dennis Nordlund, Thomas Kroll, Hirohito Ogasawara, Libor Kovarik, Melis S. Duyar, Thomas F. Jaramillo. Applied Catalysis B: Environmental, 267. 2020.
Improved Oxygen Reduction Reaction Activity of Nanostructured CoS2 through Electrochemical Tuning. Wei-Wei Zhao, Pallavi Bothra, Zhiyi Lu, Yanbin Li, Kai Liu, Li-Ping Mei, Zhenghang Zhao, Guangxu Chen, Seoin Back, Samira Siahrostami, Ambarish Kulkarni, Jens K. Nørskov, Michal Bajdich, Yi Cui. ACS Aplied Energy Materials. 2019.
Accessing the C–C transition state energy on transition metals. Hassan Aljama, Frank Abild-Pedersen. Physical Chemistry Chemical Physics. 2019.
A non-precious metal hydrogen catalyst in a commercial polymer electrolyte membrane electrolyser. Laurie A. King, McKenzie A. Hubert, Christopher Capuano, Judith Manco, Nemanja Danilovic, Eduardo Valle, Thomas R. Hellstern, Katherine Ayers, Thomas F. Jaramillo. Nature Nanotechnology, 14, 1071-1074. 2019.
Surface Engineering of 3D Gas Diffusion Electrodes for High‐Performance H2 Production with Nonprecious Metal Catalysts . Joel Sanchez ​, Thomas R. Hellstern, Laurie A. King, Thomas F. Jaramillo. Advanced Energy Materials, 1901824. 2019.
Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates. Theis L. Skafte, Zixuan Guan, Michael L. Machala, Chirranjeevi B. Gopal, Matteo Monti, Lev Martinez, Eugen Stamate, Simone Sanna, Jose A. Garrido Torres, Ethan J. Crumlin, Max García-Melchor, Michal Bajdich, William C. Chueh, Christopher Graves. Nature Energy. 2019.