https://doi.org/10.1140/epjd/e2011-10608-4
Regular Article
LDA approximation based analysis of the adsorption of O3 by boron nitride sheet
1
Facultad de Ingeniería Química, Universidad Autónoma de Puebla,
Avenida San Claudio y 18 sur S/N
CU, Edificio 106A San Manuel, 72570
Puebla,
Mexico
2
Centro Universitario de Vinculación, Prolongación de la 24 sur S/N CU, 72570
Puebla,
Mexico
a
e-mail: heribert@sirio.ifuap.buap.mx
Received:
21
October
2010
Received in final form:
14
January
2011
Published online:
17
May
2011
Based on the density functional theory whitin the local density aproximation, we investigated the adsorption of the ozone molecule by the boron nitride sheet. To model the sheet we used a planar CnHm cluster; four high symmetry sites in the mesh were considered. A total energy calculation indicates that the boron nitride sheet remains planar and the ozone is adsorbed with an energy of 0.41 eV; the ozone reacts with the sheet forming an epoxy group and an oxygen molecule in an unstable configuration.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2011
