Publications

Displaying 1 - 50 of 345
Direct Methane to Methanol: The Selectivity-Conversion Limit and Design Strategies. Allegra A. Latimer, Arvin Kakekhani, Ambarish Kulkarni, Jens K. Nørskov. ACS Catalysis, 8, 6894. 2018.
Theoretical Investigations of Transition-Metal Surface Energies Under Lattice Strain and CO Environment. Michael Tang, Zachary Ulissi, Karen Chan. The Journal of Physical Chemistry C. 2018.
The Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction. Meredith Fields, Xin Hong, Jens K Nørskov, Karen Chan. Journal of Physical Chemistry C. 2018.
Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Drew Higgins, Dennis Nordlund, Dimosthenis Sokaras, Taeho Roy Kim, Yunzhi Liu, Xuzhou Yan, Elisabeth Nilsson, Robert Sinclair, Jens K. Norskov, Thomas F. Jaramillo, Zhenan Bao. Journal of the American Chemical Society. 2018.
On the Nature of Lone Pair–Surface Bonds and Their Scaling Relations. Arvin Kakekhani, Luke T. Roling, Ambarish Kulkarni, Allegra A. Latimer, Hadi Abroshan, Julia Schumann, Hassan Aljama, Samira Siahrostami, Sohrab Ismail-Beigi, Frank Abild-Pedersen, Jens K. Nørskov. Inorganic Chemistry, 57 , 7222-7238. 2018.
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces. Shaama Mallikarjun Sharada, Thomas Bligaard, Alan C. Luntz, Geert-Jan Kroes, Jens K. Nørskov. Journal of Physical Chemistry C, 121, 19807. 2017.
Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis. Aayush Singh, Joseph H. Montoya, Brian Andrew Rohr, Charlie Tsai , Aleksandra Vojvodic, Jens K. Nørskov. ACS Catalysis, 8, 4017-4024. 2018.
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. Joseph H. Montoya, Andrew Doyle, Jens K. Nørskov, Aleksandra Vojvodic. Physical Chemistry Chemical Physics, 20, 3813-3818. 2018.
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis. Shaama Mallikarjun Sharada, Aayush Singh, Brian Andrew Rohr, Yanjing Su, Lijie Qiao, Jens K. Nørskov. Physical Chemistry Chemical Physics, 20, 4982. 2018.
The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts. Nuoya Yang, Xinyan Liu, Arun S. Asundi, Jens K. Nørskov, Stacey F. Bent. Catalysis Letters, 148, 289
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer. Leanne D. Chen, Michal Bajdich, J. Mark P. Martirez, Caroline M. Krauter, Joseph A. Gauthier, Emily A. Carter, Alan C. Luntz, Karen Chan, Jens K. Nørskov. Nature Communications. 2018.
Spin Uncoupling in Chemisorbed OCCO and CO2 – Two High-Energy Intermediates in Catalytic CO2 Reduction. Svante Hedström, Egon Campos Dos Santos, Chang Liu, Karen Chan, Frank Abild-Pedersen, Lars G.M. Pettersson. The Journal of Physical Chemistry C. 2018.
Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes. Drew Higgins, Melissa Wette, Brenna M. Gibbons, Samira Siahrostami, Christopher Hahn, Maria Escudero-Escribano, Max Garcia-Melchor, Zachary Ulissi, Ryan C. Davis, Apurva Mehta, Bruce M. Clemens, Jens K. Nørskov, Thomas F. Jaramillo. ACS Applied Energy Materials, 1, 1990-1999. 2018.
Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability. Luke T Roling, Frank Abild‐Pedersen. ChemCatChem, 10, 1643-1650. 2018.
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications. Seoin Back, Ambarish R. Kulkarni, Samira Siahrostami. Chem Cat Chem, 10, 1-7. 2018.
Selectivity of synthesis gas conversion to C2+ oxygenates on fcc (111) transition metal surfaces. Julia Schumann, Andrew J Medford, Jong Suk Yoo, Zhi-Jian Zhao, Pallavi Bothra, Ang Cao, Felix Studt, Frank Abild-Pedersen, Jens K Norskov. ACS Catalysis, 8, 3447-3453. 2018.
Trends in the Catalytic Activity of Hydrogen Evolution during CO2 Electroreduction on Transition Metals. Etosha R. Cave, Chuan Shi, Kendra P. Kuhl, Toru Hatsukade, David N. Abram, Christopher Hahn, Karen Chan, Thomas F. Jaramillo. ACS Catalysis, 8, 3035-3040. 2018.
Generic approach to access barriers in dehydrogenation reactions. Liang Yu, Laia Vilella, Frank Abild-Pedersen. Communications Chemistry, 1, 2. 2018.
Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction. Hadi Abroshan, Pallavi Bothra, Seoin Back, Ambarish Kulkarni, Jens K. Nørskov, Samira Siahrostami. The Journal of Physical Chemistry C, 122, 4783-4791. 2018.
High-efficiency oxygen reduction to hydrogen peroxide catalysed by oxidized carbon materials. Zhiyi Lu, Guangxu Chen, Samira Siahrostami, Zhihua Chen, Kai Liu, Jin Xie, Lei Liao, Tong Wu, Dingchang Lin, Yayuan Liu, Thomas F. Jaramillo, Jens K. Nørskov, Yi Cui. Nature Catalysis, 156-162. 2018.
Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction. Kun Jiang, Robert B Sandberg, Austin J Akey, Xinyan Liu, David C Bell, Jens K Nørskov, Karen Chan, Haotian Wang. Nature Catalysis, 1, 111-119. 2018.
Engineering Ru@Pt Core-Shell Catalysts for Enhanced Electrochemical Oxygen Reduction Mass Activity and Stability. Ariel Jackson, Alaina Strickler, Drew Higgins, Thomas F. Jaramillo. Nanomaterials, 8, 38. 2018.
Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Taeho Roy Kim, Dennis Nordlund, Dimosthenis Sokaras, Stanislaw Nowak, John W. F. To, Drew Higgins, Robert Sinclair, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. ACS Sustainable Chemistry & Engineering, 6, 311-317. 2018.
Formic Acid Dissociative Adsorption on NiO(111): Energetics and Structure of Adsorbed Formate. Wei Zhao, Andrew D. Doyle, Sawyer E. Morgan, Michal Bajdich, Jens K. Nørskov, Charles T. Campbell. The Journal of Physical Chemistry C, 121, 28001-28006. 2017.
Cation-exchanged zeolites for the selective oxidation of methane to methanol . Ambarish Kulkarni, Zhi-Jian Zhao, Samira Siahrostami, Jens K Norskov, Felix Studt. Catalysis Science & Technology. 2017.
High-efficiency Oxygen Reduction to Hydrogen Peroxide Catalyzed by Oxidized Carbon Materials . Zhiyi Lu, Guangxu Chen, Samira Siahrostami, Zhihua Chen, Kai Liu, Jin Xie, Lei Liao, Dingchang Lin, Yayuan Liu, Thomas F. Jaramillo, Jens K. Nørskov, Yi Cui. Nature Catalysis. 2017.
Impact of Nanostructuring on the Photoelectrochemical Performance of Si-Ta3N5 Nanowire Photoanodes. Ieva Narkeviciute, Thomas F. Jaramillo. Journal of Physical Chemistry C, 27295-27302. 2017.
Highly Stable Molybdenum Disulfide Protected Silicon Photocathodes for Photoelectrochemical Water Splitting. Laurie A. King, Thomas R. Hellstern, Joonsuk Park, Robert Sinclair, Thomas F. Jaramillo. Applied Materials & Interfaces. 2017.
Theoretical Investigations into Defected Graphene for electrochemical Reduction of CO2. Samira Siahrostami, Kun Jiang, Mohammadreza Karamad, Karen Chan, Haotian Wang, Jens Nørskov. ACS Sustainable Chemistry and Engineering. 2017.
Systematic Structure–Property Relationship Studies in Palladium-Catalyzed Methane Complete Combustion. Joshua J Willis, Alessandro Gallo, Dimosthenis Sokaras, Hassan Aljama, Stanislaw H Nowak, Emmett D Goodman, Liheng Wu, Christopher J Tassone, Thomas F Jaramillo, Frank Abild-Pedersen, Matteo Cargnello. ACS Catalysis, 7, 7810-7821. 2017.
Electrochemical CO2 Reduction over Compressively Strained CuAg Surface Alloys with Enhanced Multi-Carbon Oxygenate Selectivity. Ezra L. Clark, Christopher Hahn, Thomas F. Jaramillo, Alexis T. Bell. Journal of the American Chemical Society. 2017.
Configurational Energies of Nanoparticles Based on Metal–Metal Coordination. Luke T Roling, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 121, 23002-23010. 2017.
Building upon the Koutecky-Levich Equation for Evaluation of Next-Generation Oxygen Reduction Reaction Catalysts. Shicheng Xu, Yongmin Kim, Drew Higgins, Maha Yusuf, Thomas F. Jaramillo, Fritz B. Prinz. Electrochimica Acta, 255, 99-108. 2017.
Core–Shell Au@Metal-Oxide Nanoparticle Electrocatalysts for Enhanced Oxygen Evolution. Alaina L. Strickler, Maria Escudero-Escribano, Thomas F. Jaramillo. Nano Letters. 2017.
Effects of redox-active interlayer anions on the oxygen evolution reactivity of NiFe-layered double hydroxide nanosheets. Daojin Zhou, Zhao Cai, Yongmin Bi, Weiliang Tian, Ma Luo, Qian Zhang, Qixian Xie, Jindi Wang, Yaping Li, Yun Kuang, Xue Duan, Michal Bajdich, Samira Siahrostami, Xiaoming Sun. Nano Research. 2017.
Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes. Samira Siahrostami, Guo-Ling Li, Jens K. Nørskov, Felix Studt. Catalysis Letters, 147, 2689-2696. 2017.
Understanding Activity Trends in Electrochemical Water Oxidation to form Hydrogen Peroxide. Xinjian Shi, Samira Siahrostami, Guo-Ling Li, Yirui Zhang, Pongkarn Chakthranont, Felix Studt, Thomas F. Jaramillo, Xiaolin Zheng, Jens K. Nørskov. Nature Communications. 2017.
Transition metal atoms in a graphene shell as active centers for highly efficient artificial photosynthesis. Kun Jiang, Samira Siahrostami, Austin J. Akey, Yanbin Li, Zhiyi Lu, Judith Lattimer, Yongfeng Hu, Chris Stokes, Mahesh Gangishetty, Guangxu Chen, Yawei Zhou, Winfield Hill, Wen-Bin Cai, David Bell, Karen Chan, Jens K. Nørskov, Yi Cui, Haotian Wang. Chem. 2017.
Investigating Catalyst–Support Interactions To Improve the Hydrogen Evolution Reaction Activity of Thiomolybdate [Mo3S13]2– Nanoclusters. Thomas R. Hellstern, Jakob Kibsgaard, Charlie Tsai, David W. Palm, Laurie A. King, Frank Abild-Pedersen, Thomas F. Jaramillo. ACS Catalysis, 7, 7126-7130. 2017.
Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy at atmospheric pressure. Joshua M. McEnaney, Aayush R. Singh, Jay A. Schwalbe, Jakob Kibsgaard, John C. Lin, Matteo Cargnello, Thomas F. Jaramillo, Jens K. Nørskov. Energy and Environmental Science, 10, 1621-1630. 2017.
A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2. Colin F. Dickens, Jens K. Nørskov. Journal of Physical Chemistry C, 121, 18516-18524. 2017.
Real-time elucidation of catalytic pathways in CO hydrogenation on Ru. Jerry LaRue, Ondrej Krejci, Liang Yu, Martin Beye, May Ling Ng, Henrik Oberg, Hongliang Xin, Giuseppe Mercurio, Joshua J Turner, Dennis Nordlund, Ryan Coffee, Michael P Minitti, Wilfried Wurth, Lars GM Pettersson, Henrik Ostrom, Anders Nilsson, Frank Abild-Pedersen, Hirohito Ogasawara. The journal of physical chemistry letters, 8, 3820-3825. 2017.
Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction. Zachary Ulissi, Michael Tang, Jianping Xiao, Xinyan Liu, Daniel A Torelli, Mohammadreza Karamad, Kyle Cummins, Christopher Hahn, Nathan S Lewis, Thomas F Jaramillo, Karen Chan, Jens K Norskov. ACS Catalysis, 7, 6600. 2017.
Promoter effects of alkali metal cations on the electrochemical reduction of carbon dioxide. Joaquin Resasco, Leanne D. Chen, Ezra Clark, Charlie Tsai, Christopher Hahn, Thomas Jaramillo, Karen Chan, Alexis Bell. Journal of the American Chemical Society, 139, 11277-11287. 2017.
Polyol Synthesis of Cobalt–Copper Alloy Catalysts for Higher Alcohol Synthesis from Syngas. Laiza V. P. Mendes, Jonathan L. Snider, Samuel D. Fleischman, Jakob Kibsgaard, Joshua M. McEnaney, Donato A. G. Aranda, Thomas F. Jaramillo. Catalysis Letters, 147, 5399-5409. 2017.
Effects of Gold Substrates on the Intrinsic and Extrinsic Activity of High-Loading Nickel-Based Oxyhydroxide Oxygen Evolution Catalysts. Pongkarn Chakthranont, Jakob Kibsgaard, Alessandro Gallo, Joonsuk Park, Makoto Mitani, Dimosthenis Sokaras, Thomas Kroll, Robert Sinclair, Mogens B. Mogensen, Thomas F. Jaramillo. ACS Catalysis, 7, 5399-5409. 2017.
Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides. Hassan Aljama, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry C, 121, 16440-16446. 2017.
Rh-MnO Interface Sites Formed by Atomic Layer Deposition Promote Syngas Conversion to Higher Oxygenates. Nuoya Yang, Jong Suk Yoo,, Julia Schumann, Pallavi Bothra, Joseph A Singh, Eduardo Valle, Frank Abild-Pedersen, Jens K Nørskov, Stacey F Bent. ACS Catalysis, 7, 5746-5757. 2017.