Theoretical Design of Nanostructured Materials for CO$_{2}$ Adsorption, Activation and Reduction

POSTER

Abstract

Using first principles simulations based on Density Functional Theory, we have investigated the adsorption and activation properties of CO2 on a variety of materials both in bulk and in nanostructured form. In particular, we will discuss the interaction of CO2 with elemental transition metal surfaces, oxide-supported nanoparticles, artificial molecular systems and nanoporous materials. Particular emphasis is given to the construction of complex systems where interfaces between heterogeneous materials are the active site for catalytic reactions. Our investigation is focused on the prediction of possible techniques to tune the properties of the interfaces in order to enhance the desired chemical activity. A preliminary study on bulk systems already showed promising results for possible applications to catalytic processes.

Authors

  • Sujata Paul

    NC State University, Raleigh, NC

  • Erik E. Santiso

    NC State University, Raleigh, NC

  • Matias Nunez

    Department of Physics, North Carolina State University, Raleigh, NC 27695, USA, NC State University, Raleigh, NC

  • M. Buongiorno Nardelli

    Department of Physics, North Carolina State University, Raleigh, NC 27695, USA, North Carolina State University, Department of Physics, Raleigh, NC, NC State University, Raleigh, NC, Center for High Performance Simulation (CHiPS) and Department of Physics, North Carolina State University, Department of Physics, North Carolina State University; CSMD, Oak Ridge National Laboratory, Dept. of Physics, NC State Univ.