Chemisorption of acrylonitrile on the Cu(100) surface: A local density functional study
1999 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 111, no 7, 3237-3251 p.Article in journal (Refereed) Published
The possibility of chemically grafting polyacrylonitrile onto transition metal electrodes via electropolymerization leads to promising applications in the fields of corrosion protection or metal surface functionalization. The initial step of the electrografting mechanism is the adsorption of the acrylonitrile monomer on the metal surface from solution. Here, we investigate theoretically this adsorption process on the copper (100) surface; Density Functional Theory is used in the Local Spin Density approximation to describe the electronic and structural properties of acrylonitrile adsorbed on copper clusters. The chemisorption of acrylonitrile on the copper surface is confirmed experimentally via X-Ray Photoelectron Spectroscopy. The thermodynamic characteristics of the adsorption process are also studied via statistical mechanics. Finally, determining the influence of the copper cluster size on the adsorption of acrylonitrile allows to extrapolate the properties of the acrylonitrile/Cu(100) surface from those of acrylonitrile/copper clusters. (C) 1999 American Institute of Physics. [S0021-9606(99)70231-X].
Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 1999. Vol. 111, no 7, 3237-3251 p.
copper, chemisorption, density functional theory, polymers, polymerisation, surface chemistry, organic compounds, electrochemistry
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-81301DOI: 10.1063/1.479604ISI: 000081774700047OAI: oai:DiVA.org:liu-81301DiVA: diva2:551456