Linear versus volcano correlations between electrocatalytic activity and redox and electronic properties of metallophthalocyanines

Zagal, José H.; Gulppi, Miguel; Isaacs, Mauricio; Cárdenas-Jirón, Gloria I.; Aguirre, Marı́a J.

doi:10.1016/s0013-4686(98)00257-6

Cited by 156 publications

(138 citation statements)

References 44 publications

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“…For the system reported, we compared our calculated IP with experimental redox potential 9,38 in Figure 3. For iron phthalocyanine systems, the correlation between calculated IP and experimentally measured redox potential is excellent.…”

Section: Resultsmentioning

confidence: 99%

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Density Functional Theory Study of Transitional Metal Macrocyclic Complexes' Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction Reaction

2007

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Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions? Contact the NRC Publications Archive team atPublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/eng/view/object/?id=92702cb8-7f36-4bb0-a005-f40dbc654608 http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/voir/objet/?id=92702cb8-7f36-4bb0-a005-f40dbc654608 Density Functional Theory Study of Transitional Metal Macrocyclic Complexes' Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction ReactionZheng Shi and Jiujun Zhang* National Research Council Institute for Fuel Cell InnoVation, 4250 Wesbrook Mall, VancouVer, BC, Canada V6T 1W5 ReceiVed: October 31, 2006; In Final Form: March 23, 2007 In this paper, density functional theory method is applied to study the dioxygen-binding abilities of transition metal macrocyclic complexes and their electrocatalytic activities toward oxygen reduction reaction. Both end-on and side-on binding modes are examined. Electronic properties, such as ionization potential and Mulliken charge, are evaluated. The effects of central metal, ligand, and substituents on catalyst's dioxygen-binding ability and catalytic activity are investigated. The binding nature of dioxygen adduct is analyzed based on structure property. The general activity trend observed for phthalocyanines and porphyrins is rationalized with the calculated properties. It is illustrated that the catalyst's oxygen reduction activity is related to its ionization potential and dioxygen-binding ability. Cobalt porphyrin derivatives have high ionization potentials, which make them better catalysts than the corresponding iron derivatives, whereas for phthalocyanine systems, iron derivatives have large ionization potential and better dioxygen-binding ability, which make them good catalysts.

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Section: Resultsmentioning

confidence: 99%

“…We added another set of data with substituted iron phthalocyanines and FeTPyPz. 38 We plotted experimentally measured ORR catalytic activities with our calculated dioxygen-binding abilities. Figure 5 illustrates the result.…”

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Study of Transitional Metal Macrocyclic Complexes' Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction Reaction

2007

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“…Zagal et al [64][65][66][67] published a series of studies on reactivity of substituted metallophthalocyanines. Although their methods of calculation (PM3 and HF) are outside our focus area, we feel the review is incomplete without mention their work.…”

Section: Oxygen Electroreduction Reaction Mechanismmentioning

confidence: 99%

Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts

Shi

Zhang

Liu

et al. 2006

Electrochimica Acta

143

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Recent progress in the ab initio quantum chemistry study of cathode oxygen reduction on fuel cell catalysts is reviewed with emphasis on density functional theory and ab initio molecular dynamics methods. The capabilities of these methods are illustrated using examples of oxygen adsorption on transition metals and alloys, and the reduction mechanism. Ab initio studies can calculate adsorption geometry, energy, the dissociation energy barrier, reversible potential, activation energy, and potential dependant properties for elementary electron transfer steps. Even though ab initio study in this field is still at an early stage, it has already demonstrated its predictive ability in the trend of adsorption energy on transition metals and alloys, and illustrated its potential in identifying better electrocatalysts.

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“…20. In volcano-type activity correlations in molecular catalysts, as considered in numerous papers by Zagal [1,11,16], it is customary to consider the redox potential of the M N /M N−1 redox couple as a descriptor, E 1 0 , rather than the bond strength ΔG H . It is expected that there is a relation between the redox potential and its ability to stabilize the hydride, i.e., between E 1 0 and ΔG H .…”

Section: Heterolytic Pathwaymentioning

confidence: 99%

“…This contribution to the special issue for José Zagal's 65th birthday combines two prominent aspects of José's work: electrocatalysis on molecular complexes, and volcano activity correlations [1]. My aim in this paper is to take the canonical example of hydrogen evolution and introduce a new pathway into the classic models considered decades ago by Parsons and Gerischer [2,3], in order to derive new volcano correlations between activity and system parameters.…”

Section: Introductionmentioning

confidence: 99%

Activity volcanoes for the electrocatalysis of homolytic and heterolytic hydrogen evolution

Koper

2015

J Solid State Electrochem

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Linear versus volcano correlations between electrocatalytic activity and redox and electronic properties of metallophthalocyanines

Cited by 156 publications

References 44 publications

Density Functional Theory Study of Transitional Metal Macrocyclic Complexes' Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction Reaction

Density Functional Theory Study of Transitional Metal Macrocyclic Complexes' Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction Reaction

Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts

Activity volcanoes for the electrocatalysis of homolytic and heterolytic hydrogen evolution

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