Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 994, Issue 1-3, Pages 276-282Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2011.03.032
Keywords
ZnO nanoclusters; ZnO nanosheets; Water adsorptions; Ammonia adsorptions; Adsorption energy; DFT
Categories
Funding
- National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency, Thailand
- Thailand Research Fund (TRF), Thailand
Ask authors/readers for more resources
The structure optimizations of all configurations of H2O and NH3 adsorbed on ZnO nanoclusters (ZnONCs), aromatic-like (AL-ZnONC), naphthalene-like (NLL-ZnONC), pyrene-like (PRL-ZnONC) and ZnO graphene-like nanosheets (ZnOGLNSs), coronene-like (CNL-ZnONS) and circumcoronene-like (CCL-ZnONS) were carried out using the B3LYP/LanL2DZ calculations. Adsorption energies of H2O and NH3 on AL-ZnONC, NLL-ZnONC, PRL-ZnONC, CNL-ZnONS and CCL-ZnONS are reported. It was found that the H2O adsorptions on the nanoclusters (ZnONCs) and nanosheets (ZnOGLNSs) are caused by interactions between (1) water oxygen and Zn surface atom, (2) water hydrogen and hydride hydrogen of the surface and (3) water hydrogen and oxygen surface atom. For the NH3 adsorptions occur by pointing its nitrogen toward Zn surface atom and this orientation is somewhat perpendicular to the surface planes of ZnONCs and ZnOGLNSs. (c) 2011 Elsevier B.V. All rights reserved.
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