Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 3, Pages 601-606Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b03180
Keywords
-
Categories
Funding
- Office of Science of the U.S. Department of Energy [DE-SC00004993, DE-AC02-05CH11231]
Ask authors/readers for more resources
It has recently been proposed that subsurface oxygen is crucial for the adsorption and subsequent electroreduction of CO2 on copper. Using density functional theory, we have studied the stability and diffusion of subsurface oxygen in single crystals of copper exposing (111) and (100) facets. Oxygen is at least 1.5 eV more stable on the surface than beneath it for both crystal orientations; interstitial sites are too small to accommodate oxygen. The rate of atomic oxygen diffusion from one layer below a Cu(111) surface to the surface is 5 x 10(3) s(-1). Oxygen can survive longer in deeper layers, but it does not promote CO2 adsorption there. Diffusion of subsurface oxygen is easier to the less-dense Cu(100) surface, even from lower layers (rate approximate to 1 x 10(7) s(-1)). Once the applied voltage and dispersion forces are properly modeled, we find that subsurface oxygen is unnecessary for CO2 adsorption on copper.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available