Tags: density functional theory

Presentation Materials (1-3 of 3)

  1. Computational Catalysis with Density Functional Theory

    08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

  2. DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process

    06 Dec 2018 | | Contributor(s):: Lingbin Meng, Alejandro Strachan

    Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithium-ion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the...

  3. Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning

    18 Mar 2015 | | Contributor(s):: Alejandro Strachan

    The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB.  In addition to reproducing the paper's results, users can run variations of the simulation to explore the...