Binding of N$_{2}$, O$_{2}$, CO and H$_{2}$O$_{2}$ on graphene in the presence of Co

ORAL

Abstract

One of the largest challenges in the current century is the production of energy to meet the increasing societal demands. Bio-inspired carbon based catalytic materials have been invoked as a possible solution to this challenge. We use density-functional-theory (DFT) to study molecule-Co-graphene interactions. Our results show that the most stable Co binding site is above the center of C6 hexagons of the graphene sheet (H) site in agreement with previous work. For molecule-Co-graphene interactions we find that N$_{2}$, O$_{2}$ and CO physiosorb onto the Co-graphene system only if the molecule and Co are on the same side of a graphene sheet. Therefore unaltered graphene is unlikely to be a catalytically active. In contrast we observe that H$_{2}$O$_{2}$ chemisorbs. These two different behaviors may explain selectivity of some catalytic materials toward O$_2$. We also observe that Co modifies the charge density only locally and which indicates that electronic transport properties of the underlying carbon structure are not enhanced and remain a bottleneck for the development of carbon based catalytic materials.

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Authors

  • Shyam Kattel

    Physics Department, New Mexico State University

  • John Poate

    Brigham Young University, Los Alamos National Laboratory, Department of Physics and Astronomy, University of Utah, USA, MV Systems, Inc., USA, Helmholtz-Zentrum Berlin fuer Materialien und Energie, Abteilung Silizium-Photovoltaik, Germany, Colorado School of Mines, Department of Physics, USA, Georgia Institute of Technology, Arizona State University, Physics Department of Babolsar University, Iran, Physics Department, New Mexico State University, Department of Chemistry and Biochemistry, Arizona State University, Tempe, AZ, 85287-1604, USA, Department of Electrical Engineering, University of Arkansas, Fayetteville, AR 72701, USA, Department of Physics, Arizona State University, Tempe, AZ, 85287-1504, USA, Colorado State University, University of Wisconsin, NSF ERC for Extreme Ultraviolet Science and Technology, Colorado State University, BYU-Provo, Michigan Technical University and Pierre Auger Collaboration, University of Colorado, Colorado School of Mines, Department of Physics, Colorado State University, Department of Physics, Cornell University, NASA, University of Massachusetts at Amherst, University of Massachusetss at Amherst, APS President, Harvard University, Society of Physics Students, Duke University, Computer Science, Brigham Young University, Chemistry \& Biochemistry, Brigham Young University, University of Arizona, University of Utah, Kansas State Univ., Bethel University, University of New Mexico, Stanford University, JILA, University of Colorado at Boulder, NIST, JILA, University of Colorado at Boulder, National Renewable Energy Laboratory, University of Denver, University of Colorado, Boulder, NREL, Department of Chemistry and Biochemistry, Arizona State University, Tempe, AZ, 85287- 1604, USA, DU, ERI, Eleanor Roosevelt Institute (ERI), Cerro Tololo Interamerican Observatory, Utah State University, Center for Atmospheric and Space Sciences, Sciprint.org, University of Colorado at Boulder, JILA and University of Colorado, Kirchhoff Institute for Physics, University of Heidelberg, Utah Valley University, University of New South Wales, San Francisco State University, Weber State University, Cambridge University, Department of Physics and Astronomy, University of Utah, Kansas State University, Columbia University, NY, University of Colorado/JILA, Vice-President for Research and Technology Transfer, Colorado School of Mines