Computational method for efficient screening of metal precursors for nanomaterial syntheses / Yuuichi Orimoto in Industrial & engineering chemistry research, Vol. 48 N° 7 (Avril 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 7 (Avril 2009) . - pp. 3389–3397 Titre : Computational method for efficient screening of metal precursors for nanomaterial syntheses Type de document : texte imprimé Auteurs : Yuuichi Orimoto, Auteur ; Ayumi Toyota, Auteur ; Takeshi Furuya, Auteur Année de publication : 2009 Article en page(s) : pp. 3389–3397 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Density functional theory Efficient screening Metal precursors Nanomaterial syntheses Résumé : A density functional theory (DFT) based method is proposed for efficient screening of metal precursors for nanomaterial syntheses. For this study, we examined the effectiveness of our DFT approach for predicting bulk properties of precursor metal complexes, which is a key of our method. The DFT calculations were applied for a series of copper(II) β-diketonate complexes to estimate values related to complex stabilities such as complex formation energies ΔEtotalcomplex, total energy changes for two-electron reduction ΔEtotalreduction, and so on. The value of ΔEtotalcomplex was compared to the stability constant β2 collected from the relevant literature; ΔEtotalreduction was compared with reduction potentials measured using cyclic voltammetry. Results obtained from these comparisons revealed that simple DFT calculations predicted the trend of the complex stabilities that were determined experimentally as a bulk property. Our method can predict precursor properties and can greatly contribute to efficient precursor selection for nanomaterial synthesis. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800903h [article] Computational method for efficient screening of metal precursors for nanomaterial syntheses [texte imprimé] / Yuuichi Orimoto, Auteur ; Ayumi Toyota, Auteur ; Takeshi Furuya, Auteur . - 2009 . - pp. 3389–3397. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 7 (Avril 2009) . - pp. 3389–3397 Mots-clés : Density functional theory Efficient screening Metal precursors Nanomaterial syntheses Résumé : A density functional theory (DFT) based method is proposed for efficient screening of metal precursors for nanomaterial syntheses. For this study, we examined the effectiveness of our DFT approach for predicting bulk properties of precursor metal complexes, which is a key of our method. The DFT calculations were applied for a series of copper(II) β-diketonate complexes to estimate values related to complex stabilities such as complex formation energies ΔEtotalcomplex, total energy changes for two-electron reduction ΔEtotalreduction, and so on. The value of ΔEtotalcomplex was compared to the stability constant β2 collected from the relevant literature; ΔEtotalreduction was compared with reduction potentials measured using cyclic voltammetry. Results obtained from these comparisons revealed that simple DFT calculations predicted the trend of the complex stabilities that were determined experimentally as a bulk property. Our method can predict precursor properties and can greatly contribute to efficient precursor selection for nanomaterial synthesis. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800903h

Exemplaires

Code-barres	Cote	Support	Localisation	Section	Disponibilité
aucun exemplaire