000123883 001__ 123883
000123883 005__ 20240731103317.0
000123883 0247_ $$2doi$$a10.3390/ijms24010870
000123883 0248_ $$2sideral$$a132398
000123883 037__ $$aART-2023-132398
000123883 041__ $$aeng
000123883 100__ $$aBarrena Espés, Daniel
000123883 245__ $$aExploring the potential energy surface of Pt6 sub-nano clusters deposited over graphene
000123883 260__ $$c2023
000123883 5060_ $$aAccess copy available to the general public$$fUnrestricted
000123883 5203_ $$aCatalytic systems based on sub-nanoclusters deposited over different supports are promising for very relevant chemical transformations such as many electrocatalytic processes as the ORR. These systems have been demonstrated to be very fluxional, as they are able to change shape and interconvert between each other either alone or in the presence of adsorbates. In addition, an accurate representation of their catalytic activity requires the consideration of ensemble effects and not a single structure alone. In this sense, a reliable theoretical methodology should assure an accurate and extensive exploration of the potential energy surface to include all the relevant structures and with correct relative energies. In this context, we applied DFT in conjunction with global optimization techniques to obtain and analyze the characteristics of the many local minima of Pt6 sub-nanoclusters over a carbon-based support (graphene)—a system with electrocatalytic relevance. We also analyzed the magnetism and the charge transfer between the clusters and the support and paid special attention to the dependence of dispersion effects on the ensemble characteristics. We found that the ensembles computed with and without dispersion corrections are qualitatively similar, especially for the lowest-in-energy clusters, which we attribute to a (mainly) covalent binding to the surface. However, there are some significant variations in the relative stability of some clusters, which would significantly affect their population in the ensemble composition.
000123883 536__ $$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-122763NB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-126212OB-I00
000123883 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000123883 590__ $$a4.9$$b2023
000123883 592__ $$a1.179$$b2023
000123883 591__ $$aBIOCHEMISTRY & MOLECULAR BIOLOGY$$b66 / 313 = 0.211$$c2023$$dQ1$$eT1
000123883 593__ $$aMedicine (miscellaneous)$$c2023$$dQ1
000123883 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b67 / 230 = 0.291$$c2023$$dQ2$$eT1
000123883 593__ $$aPhysical and Theoretical Chemistry$$c2023$$dQ1
000123883 593__ $$aComputer Science Applications$$c2023$$dQ1
000123883 593__ $$aInorganic Chemistry$$c2023$$dQ1
000123883 593__ $$aSpectroscopy$$c2023$$dQ1
000123883 593__ $$aOrganic Chemistry$$c2023$$dQ1
000123883 593__ $$aMolecular Biology$$c2023$$dQ2
000123883 593__ $$aCatalysis$$c2023$$dQ2
000123883 594__ $$a8.1$$b2023
000123883 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000123883 700__ $$aBoneta, Sergio$$uUniversidad de Zaragoza
000123883 700__ $$0(orcid)0000-0001-5823-7965$$aPolo, Victor$$uUniversidad de Zaragoza
000123883 700__ $$0(orcid)0000-0001-6089-6126$$aMunárriz, Julen$$uUniversidad de Zaragoza
000123883 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000123883 7102_ $$11002$$2060$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cÁrea Bioquímica y Biolog.Mole.
000123883 773__ $$g24, 1 (2023), 870 [12 pp]$$pInt. j. mol. sci.$$tInternational Journal of Molecular Sciences$$x1661-6596
000123883 8564_ $$s3728941$$uhttps://zaguan.unizar.es/record/123883/files/texto_completo.pdf$$yVersión publicada
000123883 8564_ $$s2649832$$uhttps://zaguan.unizar.es/record/123883/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000123883 909CO $$ooai:zaguan.unizar.es:123883$$particulos$$pdriver
000123883 951__ $$a2024-07-31-09:41:44
000123883 980__ $$aARTICLE