PLAPIQUI   05457
PLANTA PILOTO DE INGENIERIA QUIMICA
Unidad Ejecutora - UE
artículos
Título:
Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes
Autor/es:
IGNACIO LOPEZ CORRAL; ESTEFANIA GERMÁN; MARÍA A. VOLPE; GRACIELA BRIZUELA; ALFREDO JUAN
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Año: 2010 vol. 35 p. 2377 - 2384
ISSN:
0360-3199
Resumen:
In this work we report a theoretical study on the atomic and molecular hydrogen
a theoretical study on the atomic and molecular hydrogen
adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical
tight-binding method. We first investigated the preferential adsorption geometry,
considering different adsorption sites on the carbon surface, and then studied the
evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal
orbital overlap population (COOP). Our results show that strong CPd and HPd bonds are
formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz
adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical
tight-binding method. We first investigated the preferential adsorption geometry,
considering different adsorption sites on the carbon surface, and then studied the
evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal
orbital overlap population (COOP). Our results show that strong CPd and HPd bonds are
formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz
adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical
tight-binding method. We first investigated the preferential adsorption geometry,
considering different adsorption sites on the carbon surface, and then studied the
evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal
orbital overlap population (COOP). Our results show that strong CPd and HPd bonds are
formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz
adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semiempirical
tight-binding method. We first investigated the preferential adsorption geometry,
considering different adsorption sites on the carbon surface, and then studied the
evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal
orbital overlap population (COOP). Our results show that strong CPd and HPd bonds are
formed during atomic hydrogen adsorption, with an important role in the bonding of C 2pz
and Pd 5s, 5pz and 4dz
2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
z and 4dz
2 orbitals. The hydrogen storage mechanism in Pd-doped carbonbased
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
orbitals. The hydrogen storage mechanism in Pd-doped carbonbased
materials seems to involve the dissociation of H2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
and the bonding between resultant atomic hydrogen and the carbon surface.
2 molecule on the decoration points
and the bonding between resultant atomic hydrogen and the carbon surface.