Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory

Handle URI:
http://hdl.handle.net/10754/597446
Title:
Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory
Authors:
Savizi, Iman Shahidi Pour; Janik, Michael J.
Abstract:
Specific 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.
Citation:
Savizi 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.
Publisher:
Elsevier BV
Journal:
Electrochimica Acta
KAUST Grant Number:
KUS-I1-003-13
Issue Date:
Apr-2011
DOI:
10.1016/j.electacta.2011.02.013
Type:
Article
ISSN:
0013-4686
Sponsors:
This research was supported by the King Abdullah University of Science and Technology (KAUST) (Award KUS-I1-003-13).
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorSavizi, Iman Shahidi Pouren
dc.contributor.authorJanik, Michael J.en
dc.date.accessioned2016-02-25T12:33:24Zen
dc.date.available2016-02-25T12:33:24Zen
dc.date.issued2011-04en
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.en
dc.identifier.issn0013-4686en
dc.identifier.doi10.1016/j.electacta.2011.02.013en
dc.identifier.urihttp://hdl.handle.net/10754/597446en
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.en
dc.description.sponsorshipThis research was supported by the King Abdullah University of Science and Technology (KAUST) (Award KUS-I1-003-13).en
dc.publisherElsevier BVen
dc.subjectAnion adsorptionen
dc.subjectDensity functional theoryen
dc.subjectMicrobial electrolysis cellsen
dc.subjectMicrobial fuel cellsen
dc.subjectSimulated LSVen
dc.titleAcetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theoryen
dc.typeArticleen
dc.identifier.journalElectrochimica Actaen
dc.contributor.institutionPennsylvania State University, State College, United Statesen
kaust.grant.numberKUS-I1-003-13en
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