Show simple item record

dc.contributor.authorSavizi, Iman Shahidi Pour
dc.contributor.authorJanik, Michael J.
dc.date.accessioned2016-02-25T12:33:24Z
dc.date.available2016-02-25T12:33:24Z
dc.date.issued2011-04
dc.identifier.citationSavizi ISP, Janik MJ (2011) Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory. Electrochimica Acta 56: 3996–4006. Available: http://dx.doi.org/10.1016/j.electacta.2011.02.013.
dc.identifier.issn0013-4686
dc.identifier.doi10.1016/j.electacta.2011.02.013
dc.identifier.urihttp://hdl.handle.net/10754/597446
dc.description.abstractSpecific adsorption of anions to electrode surfaces may alter the rates of electrocatalytic reactions. Density functional theory (DFT) methods are used to predict the adsorption free energy of acetate and phosphate anions as a function of Pt(1 1 1) electrode potential. Four models of the electrode potential are used including a simple vacuum slab model, an applied electric field model with and without the inclusion of a solvating water bi-layer, and the double reference model. The linear sweep voltammogram (LSV) due to anion adsorption is simulated using the DFT results. The inclusion of solvation at the electrochemical interface is necessary for accurately predicting the adsorption peak position. The Langmuir model is sufficient for predicting the adsorption peak shape, indicating coverage effects are minor in altering the LSV for acetate and phosphate adsorption. Anion adsorption peak positions are determined for solution phase anion concentrations present in microbial fuel cells and microbial electrolysis cells and discussion is provided as to the impact of anion adsorption on oxygen reduction and hydrogen evolution reaction rates in these devices. © 2011 Elsevier Ltd. All rights reserved.
dc.description.sponsorshipThis research was supported by the King Abdullah University of Science and Technology (KAUST) (Award KUS-I1-003-13).
dc.publisherElsevier BV
dc.subjectAnion adsorption
dc.subjectDensity functional theory
dc.subjectMicrobial electrolysis cells
dc.subjectMicrobial fuel cells
dc.subjectSimulated LSV
dc.titleAcetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory
dc.typeArticle
dc.identifier.journalElectrochimica Acta
dc.contributor.institutionPennsylvania State University, State College, United States
kaust.grant.numberKUS-I1-003-13


This item appears in the following Collection(s)

Show simple item record