We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
First-principles study of nitrogen and carbon monoxide adsorptions on silicene.
- Authors
Zhong, Shuying; Ning, Fanghua; Rao, Fengya; Lei, Xueling; Wu, Musheng; Zhou, Lang
- Abstract
Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption (0.015) is larger than that for N2 adsorption (0.005). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.
- Subjects
CARBON monoxide; NITROGEN oxide absorption &; adsorption; DENSITY functional theory; PHYSISORPTION; CHARGE density waves; CATALYTIC activity
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2016, Vol 30, Issue 25, p1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979216501769