A density functional theory study of ethylene adsorption on Ni-10(111), Ni-13(100) and Ni-10(110) surface cluster models and Ni-13 nanocluster

Date

2010-06-01

Author

Yilmazer, Nusret Duygu
Fellah, Mehmet Ferdi
Önal, Işık

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

198
views

0
downloads

Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d, p) in Gaussian' 03 software. It was found that ethylene has adsorbed molecularly on all clusters with pi adsorption mode. Relative energy values were calculated to be -50.86 kcal/mol, -20.48 kcal/mol, -32.44 kcal/mol and -39.27 kcal/mol for Ni-13 nanocluster, Ni-10(1 1 1), Ni-13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni-10(1 1 1), Ni-13(1 0 0) and Ni-10(1 1 0) cluster models and Ni-13 nanocluster are compared with each other.

Subject Keywords

Ni nanocluster, (111), (110), (100), Surface cluster model, DFT, Ethylene adsorption, Coordination number

URI

https://hdl.handle.net/11511/30560

Journal

APPLIED SURFACE SCIENCE

DOI

https://doi.org/10.1016/j.apsusc.2010.03.067

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

A dft study of ethylene adsorption and hydrogenation mechanisms on nickel Yılmazer, Nusret Duygu; Önal, Işık; Department of Chemical Engineering (2010) Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d,p) in Gaussian‘03 software. It was found that ethylene adsorbs molecularly on the Ni13 nanocluster with π adsorption mode. π adsorption mode is studied for the Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) surface cluster as well. Relative energy values were calculated as −50.86 kcal/mol, −20.48 kcal/mol, −32.44 kcal/mol and −39.27 kcal/mol for Ni13 nanocluster, Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) surface cluster models, respec...
A Density Functional Study of Ni-2 and Ni-13 Nanoclusters Önal, Işık; Uzun, Alper; ÖZKAR, SAİM (2009-04-01) Ni-2 and Ni-13 clusters have been studied by means of DFT calculations performed at B3LYP level using three different basis sets. Equilibrium geometry calculations resulted in a binding energy of nickel dimer of 1.078 eV/atom for the basis set m6-31G*, showing good agreement with experimental data. Ni-13 nanocluster was found to have an equilibrium structure of icosahedral for all three basis sets in accordance with experimental findings. The intercept of the line obtained by drawing a correlation line of b...
An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster

Erdogan, Rezan; Fellah, Mehmet Ferdi; Önal, Işık (2011-01-01)

Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water adsorption on rutile TiO2 (110) surface represented by partially relaxed Ti25O37 ONIOM cluster. DFT calculations indicate that dissociative water adsorption is not favorable because of high activation barrier (23.2 kcal/mol). The adsorption energy and vibration frequency of both molecularly and dissociatively adsorbed water molecule on rutile TiO2 (110) surfac...
A density functional theory study of propylene epoxidation on RuO2(110) surface Atmaca, Deniz Onay; Duzenli, Derya; Ozbek, M. Olus; Önal, Işık (2016-11-01) Propylene epoxidation is investigated on RuO2(110) and oxygen added RuO2-O-ot(110) surfaces by periodic DFT computational method. The desired product propylene oxide (PO) as well as the undesired products acetone (AC) or propionaldehyde (PA) form on both surfaces through either surface intermediate oxometallopropylene (OMMP) or direct oxygen insertion mechanisms. On RuO2(110) surface, nucleophilic lattice oxygen at bridge position (O-br) favors the stable surface intermediate mechanism where high energy req...
A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111) Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14) Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...

Citation Formats

N. D. Yilmazer, M. F. Fellah, and I. Önal, “A density functional theory study of ethylene adsorption on Ni-10(111), Ni-13(100) and Ni-10(110) surface cluster models and Ni-13 nanocluster,” APPLIED SURFACE SCIENCE, pp. 5088–5093, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30560.