DFT study of nano zinc/copper voltaic cells. Academic Article uri icon

abstract

  • To facilitate the development of new materials for use in batteries, it is necessary to develop ab initio full-electron computational techniques for modeling potential new battery materials. Here, we tested density functional theory procedures that are accurate enough to obtain the energetics of a zinc/copper voltaic cell. We found the magnitude of the zero-point energy correction to be 0.01-0.2kcal/mol per atom or molecule and the magnitude of the dispersion correction to be 0.1-0.6kcal/mol per atom or molecule for Zn n , (H2O) n , [Formula: see text], [Formula: see text], and Cu n . Counterpoise correction significantly affected the values of [Formula: see text], [Formula: see text], and Esolv by 1.0-3.1kcal/mol per atom or molecule at the B3PW91/6-31G(d) level of theory, but by only 0.04-0.4kcal/mol per atom or molecule at the B3PW91/cc-pVTZ level of theory. The application of B3PW91/6-31G(d) yielded results that differed from macroscopic experimental values by 0.1-7.1kcal/mol per atom or molecule, whereas applying B3PW91/cc-pVTZ produced results that differed from macroscopic experimental values by 0.1-4.8kcal/mol per atom or molecule, with the smallest differences occurring for reactions with a small macroscopic experimental E and the largest differences occurring for reactions with a large macroscopic experimental E, implying size consistency.

published proceedings

  • J Mol Model

altmetric score

  • 1

author list (cited authors)

  • Tillman Austin, J., & Seminario, J. M.

citation count

  • 2

complete list of authors

  • Tillman Austin, J||Seminario, Jorge M

publication date

  • March 2018