Next Article in Journal / Special Issue
The H2/O2 Reaction on a Palladium Model Catalyst Studied with Laser-Induced Fluorescence and Microcalorimetry
Previous Article in Journal / Special Issue
Electronic Structure and Reactivity of TM-Doped La1-xSrxCoO3 (TM=Ni, Fe) Heterogeneous Catalysts
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2001, 2(5), 211-220; doi:10.3390/i2050211

The Adsorption of Nitromethane on the Au (111) Surface

Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona, Spain
*
Author to whom correspondence should be addressed.
Received: 26 September 2001 / Accepted: 19 October 2001 / Published: 13 November 2001
View Full-Text   |   Download PDF [196 KB, uploaded 19 June 2014]   |  

Abstract

The density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction of the nitromethane molecule (CH3NO2) with the Au(111) surface. The perfect Au(111) surface has been represented by a rather large cluster model, Au22, that was in turn used to extract information about the preferred adsorption geometry of the CH3NO2 species. In order to extract energetic information about the stability of adsorbed nitromethane, calculations were also performed for the gas-phase CH3NO2 molecule. The results obtained here are used to interpret experimental data. The computed geometry for adsorbed CH3NO2 agrees with the structure proposed from a previous experimental work. View Full-Text
Keywords: Nitromethane; density functional theory; Au(111); chemisorption; molecular geometry Nitromethane; density functional theory; Au(111); chemisorption; molecular geometry
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Gomes, J.R.B.; Illas, F. The Adsorption of Nitromethane on the Au (111) Surface. Int. J. Mol. Sci. 2001, 2, 211-220.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top