Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

Download Full-text

PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON Ag(001) SURFACE

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633610005943 ◽

2010 ◽

Vol 09 (04) ◽

pp. 701-709

Author(s):

H. AGHAIE ◽

M. R. GHOLAMI ◽

F. KHAZALI ◽

K. ZARE ◽

M. MONAJJEMI ◽

...

Keyword(s):

Nitric Oxide ◽

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Hollow Site ◽

Generalized Gradient ◽

No Adsorption ◽

Functional Theory ◽

Adsorption Sites ◽

Generalized Gradient Approximation

Plane-wave pseudopotential density functional theory (DFT) periodic slab calculations were performed using the generalized gradient approximation (GGA) to investigate the adsorption of nitric oxide (NO) on the (001) surface of Ag . We examined three different adsorption sites perpendicular with respect to the surface and a position that the axis of NO molecule was tilted from the upright. The adsorption of NO in the fourfold hollow site was favored, with a binding energy of 45.47 kJ/mol.

Download Full-text

Density functional theory study on the metal–support interaction between a Au9 cluster and an anatase TiO2(001) surface

Physical Chemistry Chemical Physics ◽

10.1039/c7cp03796a ◽

2017 ◽

Vol 19 (33) ◽

pp. 22069-22077 ◽

Cited By ~ 12

Author(s):

Zong-You Jiang ◽

Zong-Yan Zhao

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Adsorption Sites ◽

Support Interaction ◽

Metal Support Interaction ◽

Metal Support

The microstructure and electronic structure of three different Au9 isomers loaded on anatase TiO2(001) surface were studied. The adsorption energy of Au9 2D configuration is larger than that of 3D configuration, owing to the stronger interactions with more adsorption sites.

Download Full-text

Effect of Intrinsic O Vacancy Defects on the Adsorption Properties of Formaldehyde on ZnO Surface: A Density Functional Theory Study

Applied Physics ◽

10.12677/app.2020.106042 ◽

2020 ◽

Vol 10 (06) ◽

pp. 313-320

Author(s):

沁徐

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adsorption Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vacancy Defects ◽

O Vacancy

Download Full-text

Germanium Adsorption on SrTiO3 (001) 2×1 Surface: A Density Functional Theory Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.463-464.484 ◽

2012 ◽

Vol 463-464 ◽

pp. 484-488

Author(s):

Jun Jie Wang ◽

Isabelle Lefebvre

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Lattice Parameter ◽

Density Functional Theory Study ◽

Functional Theory ◽

Adsorption Sites ◽

Site Selectivity ◽

Threading Defects

Integrating germanium on Si is one of the major challenges of epitaxial growth and presents important applicative interest. Recently, SrTiO3 was adopted as a buffer layer to accommodate the mismatch between Ge and Si. Germanium can take its bulk lattice parameter as soon as the growth begins without threading defects on SrTiO3 surface. However, the details of Ge adsorption on SrTiO3 surface are not clear. In present work, the electronic structures of Ge deposited on the SrTiO3 (001) 2×1 Double Layer (DL) TiO2 surfaces were investigated by means of density functional theory calculations. Several stable adsorption sites are identified. It is found that the germanium adsorption shows site selectivity and causes noticeable surface distortion. The charge transfer from germanium atom to surface contributes to the formation of strong Ge-O bondings and surface metallization.

Download Full-text