Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations

Details Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations

2010-08-31

arxiv.org/abs/1008.5323v1

Journal of Nuclear Materials 393 (2009) 504-507

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.jnucmat.2009.07.010

The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.

Affiliated with

Also associated with

No associations

Rating

Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-180529