Invited Session: Materials for Energy: Predicting the Properties of Solid/Electrolyte Interfaces from First Principles

Presentations

• Electronic properties of semiconductor-water interfaces: Predictions from \textit{ab-initio} molecular dynamics and many-body perturbation theory

  COFFEE_KLATCH · Invited

  March 2, 2015, 3:30 PM – March 2, 2015, 4:06 PM

  Authors

  • Tuan Anh Pham

    Lawrence Livermore National Laboratory

  View abstract →

• First-principles simulations of charge storage at electrochemical interfaces in supercapacitors

  COFFEE_KLATCH · Invited

  March 2, 2015, 4:06 PM – March 2, 2015, 4:42 PM

  Authors

  • Brandon Wood

    Lawrence Livermore National Laboratory

  View abstract →

• Ab initio joint density-functional theory of solvated electrodes, with model and explicit solvation

  COFFEE_KLATCH · Invited

  March 2, 2015, 4:42 PM – March 2, 2015, 5:18 PM

  Authors

  • Tomas Arias

    Department of Physics, Cornell University, Ithaca, NY 14853, Cornell Univ, Cornell University

  View abstract →

• Link between photocatalytic water splitting efficiency and surface acidity in GaN and SrTiO3

  COFFEE_KLATCH · Invited

  March 2, 2015, 5:18 PM – March 2, 2015, 5:54 PM

  Authors

  • Marivi Fernandez-Serra

    Stony Brook University, Department of Physics and Astronomy, Stony Brook University, State Univ of NY- Stony Brook, Physics & Astronomy department, Stony Brook University. Stony Brook, NY

  View abstract →

• First-Principles Approach to Energy Level Alignment at Aqueous Semiconductor Interfaces

  COFFEE_KLATCH · Invited

  March 2, 2015, 5:54 PM – March 2, 2015, 6:30 PM

  Authors

  • Mark Hybertsen

    CFN, Brookhaven National Labs,, Center for Functional Nanomaterials, Brookhaven National Laboratory, Brookhaven National Laboratory

  View abstract →