Charakterystyka struktury elektronowej heteropolikwasu fosforowolframowego H₃PW₁₂O₄₀ modyfikowanego kationem Fe²⁺

• Autorzy: Niemiec Piotr Jan

Identyfikatory

DOI

10.5604/01.3001.0014.7530

Warianty tytułu

EN

The electronic structure of phosphotungstic (H₃PW₁₂O₄₀) heteropolyacids modified by Fe²⁺ cation

• Języki publikacji: PL

Abstrakty

PL

W pracy zbadano wpływ podstawienia atomu wolframu atomem żelaza w pierwszorzędowej strukturze heteropolikwasu fosforowolframowego o budowie anionu Keggina. Charakterystykę struktury elektronową zmodyfikowanego heteropolikwasu przeprowadzono za pomocą: analizy populacyjnej NBO, całkowitych (PDOS) i parcjalnych (PDOS) widm gęstości stanów, energetyki i charakteru chemicznego orbitali granicznych (HOMO/LUMO) oraz rozmiaru przerwy wzbronionej (gap). Dodatkowo zbadano mechanizm oddziaływania modyfikowanego kationem Fe²⁺ heteropolikwasu fosforowolframowego z cząsteczką H₂O pełniącą rolę środowiska reakcji chemicznej. W większości charakterystyk stwierdzono istotny wpływ wprowadzonego metalu przejściowego na ww. właściwości w stosunku do heteropolikwasu wyjściowego H₃PW₁₂O₄₀.

EN

In this paper the influence of substituting the tungsten atom with an iron ion in the primary structure of the phosphotungstic heteropolyacid with the Keggin anion structure was investigated. Characterization of the electronic structure of the modified heteropolyacid was performed using: population analysis according to NBO scheme, total (TDOS) and partial (PDOS) density of states spectra, energy and chemical character of frontier orbitals (HOMO/LUMO) and the size of the HOMO-LUMO band gap. Additionally, the mechanism of interaction between the Fe²⁺ with H₂O molecule, acting as a chemical reaction medium, was investigated. Most cases showed a significant effect of the introduced transition metal ion (Fe²⁺) on the above-mentioned properties in relation to the nonmodified heteropolyacid H₃PW₁₂O₄₀.

Słowa kluczowe

PL

heteropolikwasy; DFT; analiza strukturalna

EN

heteropolyacids; density functional theory; electronic structure; catalysis; NOCV-SR

• Wydawca: Państwowa Wyższa Szkoła Zawodowa w Tarnowie
• Czasopismo: Science, Technology and Innovation
• Rocznik: 2020
• Tom: Vol. 11, no. 4
• Strony: 24--32
• Opis fizyczny: Bibliogr. 49 poz., rys., tab.

Twórcy

autor

Niemiec Piotr Jan

• Państwowa Wyższa Szkoła Zawodowa w Tarnowie, Wydział Matematyczno-Przyrodniczy, ul. Mickiewicza 8, 33-100 Tarnów, Polska

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