Jee-Gong Chang

TL;DR: The mechanisms for the oxidation of CO catalyzed by Fe-modified CeO2 surfaces have been investigated using periodic density functional theory calculations corrected for the on-site Coulomb interaction by a Hubbard term (DFT + U) as discussed by the authors.

TL;DR: The interactions and reduction mechanisms of O2 molecule on the fully oxidized and reduced CeO2 surface were studied using periodic density functional theory calculations implementing on‐site Coulomb interactions (DFT + U) consideration and the reduced surface is energetically more favorable than the unreduced surface for oxygen reduction.

TL;DR: Calculations suggest that the CO oxidation catalyzed by the Au29 nanoparticle is likely to occur at or even below room temperature and gain insights into high‐catalytic activity of the gold nanoparticles.

TL;DR: In this paper, a one-dimensional, transient, inverse heat conduction problem is implemented to investigate the influence of temperature and surface conditions on surface absorptivity in the laser surface heating process.

TL;DR: In this article, the authors compared the Au surface surface with the Au(111) surface by means of density functional theory and found that the surface of the Au nanoparticle is intrinsically much more selective than the surface in the epoxidation.