Next Article in Journal
Self/Co-Assembling Peptide, EAR8-II, as a Potential Carrier for a Hydrophobic Anticancer Drug Pirarubicin (THP)—Characterization and in-Vitro Delivery
Previous Article in Journal
The EPS Matrix as an Adaptive Bastion for Biofilms: Introduction to Special Issue
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2013, 14(12), 23301-23314; doi:10.3390/ijms141223301

The Effect of Carbon Monoxide Co-Adsorption on Ni-Catalysed Water Dissociation

School of Engineering, University of Borås, Borås SE 501-90, Sweden
Department of Chemistry, National Taiwan University, No. 88, Sec. 4, Ting-Chow Rd, Taipei 11677, Taiwan
These authors contributed equally to this work.
Authors to whom correspondence should be addressed.
Received: 10 October 2013 / Revised: 12 November 2013 / Accepted: 15 November 2013 / Published: 26 November 2013
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [546 KB, uploaded 19 June 2014]   |  


The effect of carbon monoxide (CO) co-adsorption on the dissociation of water on the Ni(111) surface has been studied using density functional theory. The structures of the adsorbed water molecule and of the transition state are changed by the presence of the CO molecule. The water O–H bond that is closest to the CO is lengthened compared to the structure in the absence of the CO, and the breaking O–H bond in the transition state structure has a larger imaginary frequency in the presence of CO. In addition, the distances between the Ni surface and H2O reactant and OH and H products decrease in the presence of the CO. The changes in structures and vibrational frequencies lead to a reaction energy that is 0.17 eV less exothermic in the presence of the CO, and an activation barrier that is 0.12 eV larger in the presence of the CO. At 463 K the water dissociation rate constant is an order of magnitude smaller in the presence of the CO. This reveals that far fewer water molecules will dissociate in the presence of CO under reaction conditions that are typical for the water-gas-shift reaction. View Full-Text
Keywords: water adsorption; water dissociation; nickel; water gas shift reaction; CO; H2O; DFT water adsorption; water dissociation; nickel; water gas shift reaction; CO; H2O; DFT

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

Mohsenzadeh, A.; Borjesson, A.; Wang, J.-H.; Richards, T.; Bolton, K. The Effect of Carbon Monoxide Co-Adsorption on Ni-Catalysed Water Dissociation. Int. J. Mol. Sci. 2013, 14, 23301-23314.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[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