Remarkable enhancement of adsorption stability for H2O and CO2 molecules on ceramic BaTiO3 nanocluster surfaces: Theoretical study

Remarkable enhancement of adsorption stability for H2O and CO2 molecules on ceramic BaTiO3 nanocluster surfaces: Theoretical study

The adsorption stability for H2O, CO2 and related molecules on surfaces of ceramic BaTiO3 solids and BaTiO3 nanoclusters was investigated by first-principles theoretical calculations. I found remarkable enhancement of stability for their adsorption on BaTiO3 nanocluster surfaces compared with that o...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
1. Verfasser: Higai Shin'ichi
Format: Tagungsbericht
Sprache:eng
Schlagworte:
Adsorption
Barium titanates
Carbon dioxide
Dependence
First principles
Nanoclusters
Solid surfaces
Surface chemistry
Surface stability
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The adsorption stability for H2O, CO2 and related molecules on surfaces of ceramic BaTiO3 solids and BaTiO3 nanoclusters was investigated by first-principles theoretical calculations. I found remarkable enhancement of stability for their adsorption on BaTiO3 nanocluster surfaces compared with that on solid surfaces. Furthermore, the dependence of nanocluster sizes on adsorption stability was also clarified.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4897907