Consideration of the methanol-to-olefins (MTO) reaction over different zirconium species of the Zr-SAPO catalyst: a comprehensive periodic DFT investigation DOI Creative Commons
Saeedeh Soheili, Ali Nakhaei Pour

RSC Advances, Год журнала: 2025, Номер 15(21), С. 16312 - 16322

Опубликована: Янв. 1, 2025

Methanol-to-olefins (MTO) conversion is a crucial industrial process for producing valuable light olefins, but developing highly efficient and selective catalysts remains significant challenge. The incorporation of zirconium has been shown to enhance the catalytic performance MTO catalysts. In this study, periodic density functional theory (DFT) calculations were employed investigate stability reactivity species within SAPO-18 framework. Results revealed that loading Zr3+ ions into 6-membered rings (6MRs) framework (Zr-ZH) was most favorable configuration propylene, with lower activation energy (0.46 eV) than required Zr4+ 8-membered (8MRs) (Zr-ZOH). Analysis Mulliken charges partial states (DOS) suggested enhanced electronic properties catalyst, leading increase in propylene selectivity. summary, DFT provided insights preferred coordination environments structures catalyst. These results suggest optimizing can lead improvements processes, particularly respect

Язык: Английский

Optimizing iodine adsorption in functionalized metal-organic frameworks via an unprecedented positional isomerism strategy DOI
Zi‐Jian Li, Juejing Liu, Guangtao Zhang

и другие.

Chemical Engineering Journal, Год журнала: 2024, Номер 499, С. 156586 - 156586

Опубликована: Окт. 10, 2024

Язык: Английский

Процитировано

6

Switching from Molecules to Functional Materials: Breakthroughs in Photochromism With MOFs DOI
Grace C. Thaggard, Buddhima K. P. Maldeni Kankanamalage,

Kyoung Chul Park

и другие.

Advanced Materials, Год журнала: 2024, Номер unknown

Опубликована: Окт. 7, 2024

Abstract Photochromic materials with properties that can be dynamically tailored as a function of external stimuli are rapidly expanding field driven by applications in areas ranging from molecular computing, nanotechnology, or photopharmacology to programable heterogeneous catalysis. Challenges arise, however, when translating the rapid, solution‐like response stimuli‐responsive moieties solid‐state due intermolecular interactions imposed through close packing bulk solids. As result, integration photochromic compounds into synthetically porous matrices, such metal‐organic frameworks (MOFs), has come forefront an emerging strategy for material development. This review highlights how core principles reticular chemistry (on example MOFs) play critical role performance, surpassing limitations previously observed solution solid state. The symbiotic relationship between photoresponsive and focus on synthesis creates avenues toward tailorable photoisomerization kinetics, directional energy charge transfer, switchable gas sorption, synergistic chromophore communication is discussed. not only focuses recent cutting‐edge advancements development, but also novel, vital‐to‐pursue pathways multifaceted functional realms energy, technology, biomedicine.

Язык: Английский

Процитировано

4

Pioneering radiation dosimetry and photothermal conversion in a photochromic and radiochromic thorium cluster DOI
Jingqi Ma, Junpu Yang, Huangjie Lu

и другие.

Science China Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Фев. 7, 2025

Язык: Английский

Процитировано

0

Emergence of a bismuth-based metal-organic framework as an X-ray scintillator DOI

Peng Lin,

Ji‐Hui Yang, Weinan Sun

и другие.

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This work presents the first demonstration of a bismuth-based metal–organic framework serving as scintillator for X-ray detection and imaging.

Язык: Английский

Процитировано

0

Consideration of the methanol-to-olefins (MTO) reaction over different zirconium species of the Zr-SAPO catalyst: a comprehensive periodic DFT investigation DOI Creative Commons
Saeedeh Soheili, Ali Nakhaei Pour

RSC Advances, Год журнала: 2025, Номер 15(21), С. 16312 - 16322

Опубликована: Янв. 1, 2025

Methanol-to-olefins (MTO) conversion is a crucial industrial process for producing valuable light olefins, but developing highly efficient and selective catalysts remains significant challenge. The incorporation of zirconium has been shown to enhance the catalytic performance MTO catalysts. In this study, periodic density functional theory (DFT) calculations were employed investigate stability reactivity species within SAPO-18 framework. Results revealed that loading Zr3+ ions into 6-membered rings (6MRs) framework (Zr-ZH) was most favorable configuration propylene, with lower activation energy (0.46 eV) than required Zr4+ 8-membered (8MRs) (Zr-ZOH). Analysis Mulliken charges partial states (DOS) suggested enhanced electronic properties catalyst, leading increase in propylene selectivity. summary, DFT provided insights preferred coordination environments structures catalyst. These results suggest optimizing can lead improvements processes, particularly respect

Язык: Английский

Процитировано

0