Research output: Contribution to journal › Article › peer-review
Theoretical investigation of Fe and Cu cations hosted within the MOR zeolite framework. / Antúnez-García, Joel; Ponce-Ruiz, Jesus I.A.; Núñez-González, Roberto; Petranovskii, Vitalii; Murrieta-Rico, Fabian N.; Serrato, Armando Reyes; Shelyapina, Marina G.; Xiao, Mufei; Zamora, Jonathan.
In: Materials Today Communications, Vol. 41, 110418, 01.12.2024.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Theoretical investigation of Fe and Cu cations hosted within the MOR zeolite framework
AU - Antúnez-García, Joel
AU - Ponce-Ruiz, Jesus I.A.
AU - Núñez-González, Roberto
AU - Petranovskii, Vitalii
AU - Murrieta-Rico, Fabian N.
AU - Serrato, Armando Reyes
AU - Shelyapina, Marina G.
AU - Xiao, Mufei
AU - Zamora, Jonathan
PY - 2024/12/1
Y1 - 2024/12/1
N2 - Periodic Density Functional Theory (DFT) calculations were used to determine the preferred localization sites of Fe2+ and Cu2+ exchangeable cations in mordenite zeolite. The results revealed that a single Fe2+ ion preferred to occupy the main channel, whereas Cu2+ ion chosen to inhabit the secondary channel. When both Fe2+ and Cu2+ ions were simultaneously present in the zeolite (bimetallic material), both cations were maximally separated within the unit cell. Notably, the iron cation was embedded in a six-membered ring (6MR) with an α-Fe configuration (FeIIO4 unit), which is observed experimentally in many zeolites; this structure was formed despite the fact that, unlike many other zeolites, in mordenite the 6MR ring contains only one Al ion. Additionally, to evaluate the stability of α-Fe, a hydroxyl radical was introduced into the system to interact directly with the iron ion. The results show that in the absence of Cu2+, iron ion Fe2+ is oxidized to Fe3+. However, when Cu2+ is present in the zeolite framework, the coordination of iron with 6MR is preserved despite the formation of a bond with the hydroxyl radical.
AB - Periodic Density Functional Theory (DFT) calculations were used to determine the preferred localization sites of Fe2+ and Cu2+ exchangeable cations in mordenite zeolite. The results revealed that a single Fe2+ ion preferred to occupy the main channel, whereas Cu2+ ion chosen to inhabit the secondary channel. When both Fe2+ and Cu2+ ions were simultaneously present in the zeolite (bimetallic material), both cations were maximally separated within the unit cell. Notably, the iron cation was embedded in a six-membered ring (6MR) with an α-Fe configuration (FeIIO4 unit), which is observed experimentally in many zeolites; this structure was formed despite the fact that, unlike many other zeolites, in mordenite the 6MR ring contains only one Al ion. Additionally, to evaluate the stability of α-Fe, a hydroxyl radical was introduced into the system to interact directly with the iron ion. The results show that in the absence of Cu2+, iron ion Fe2+ is oxidized to Fe3+. However, when Cu2+ is present in the zeolite framework, the coordination of iron with 6MR is preserved despite the formation of a bond with the hydroxyl radical.
KW - цеолиты
KW - теория функционала плотности
KW - Density functional theory (DFT)
KW - MOR zeolite
KW - Magnetic properties
KW - α-Fe
UR - https://www.mendeley.com/catalogue/7b8d20cf-c1fa-3f50-837b-1857c56a4874/
U2 - 10.1016/j.mtcomm.2024.110418
DO - 10.1016/j.mtcomm.2024.110418
M3 - Article
VL - 41
JO - Materials Today Communications
JF - Materials Today Communications
SN - 2352-4928
M1 - 110418
ER -
ID: 124945332