Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles

Balestra, Salvador Rodríguez Gómez; Martínez–Haya, Bruno; Hernández, Norge Cruz; Lewis, Dewi W.; Woodley, Scott M.; Semino, Rocío; Maurin, Guillaume; Ruiz‐Salvador, A. Rabdel; Hamad, Said

doi:10.1039/d2nr06521e

Nanoscale

2023

DOI: 10.1039/d2nr06521e

|View full text |Cite

Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles

Salvador Rodríguez Gómez Balestra¹,

Bruno Martínez–Haya²,

Norge Cruz Hernández³

et al.

Abstract: We have studied the clusters involved in the initial stages of nucleation of Zeolitic Imidazolate Frameworks, employing a wide range of computational techniques. In the pre-nucleating solution, the prevalent cluster...

Help me understand this report

View preprint versions

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2023

2024

Publication Types

Select...

Article4

Relationship

Self Cite0

Independent4

Authors

Journals

Cited by 4 publications

References 80 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Temmerman,

Goeminne,

Rawat

et al. 2024

Advanced Materials

View full text Add to dashboard Cite

Reticular materials rely on a unique building concept where inorganic and organic building units are stitched together giving access to an almost limitless number of structured ordered porous materials. Given the versatility of chemical elements, underlying nets, and topologies, reticular materials provide a unique platform to design materials for timely technological applications. Reticular materials have now found their way in important societal applications, like carbon capture to address climate change, water harvesting to extract atmospheric moisture in arid environments, and clean energy applications. Combining predictions from computational materials chemistry with advanced experimental characterization and synthesis procedures unlocks a design strategy to synthesize new materials with the desired properties and functions. Within this review, the current status of modeling reticular materials is addressed and supplemented with topical examples highlighting the necessity of advanced molecular modeling to design materials for technological applications. This review is structured as a templated molecular modeling study starting from the molecular structure of a realistic material towards the prediction of properties and functions of the materials. At the end, the authors provide their perspective on the past, present of future in modeling reticular materials and formulate open challenges to inspire future model and method developments.

show abstract

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Temmerman,

Goeminne,

Rawat

et al. 2024

Advanced Materials

View full text Add to dashboard Cite

show abstract

Microfluidic Printing of Vertically‐Oriented Nanosheets/MOFs Hetero‐Interface for Intensive Pseudocapacitive Storage

Yu,

Liu,

Ling

et al. 2023

Small

View full text Add to dashboard Cite

Efficient manufacture of electroactive vertically‐oriented nanosheets with enhanced electrolyte mass diffusion and strong interfacial redox dynamics is critical for realizing high energy density of miniature supercapacitor (SC), but still challenging. Herein, microfluidic droplet printing is developed to controllably construct vertically‐oriented graphene/ZIF‐67 hetero‐microsphere (VAGS/ZIF‐67), where the ZIF‐67 is coordinately grown on vertically‐oriented graphene framework via Co─O─C bonds. The VAGS/ZIF‐67 shows ordered porous channel, high electroactivity and strong interfacial interaction, providing rapid electrolyte diffusion dynamics and high faradaic capacitance in KOH solution (1674 F g−1, 1004 C g−1), which are verified by computational fluid dynamics (CFD) and density functional theory (DFT). Moreover, the VAGS/ZIF‐67 based SC exhibits large energy density (100 Wh kg−1), excellent durability (10 000 cycles and high/low temperature), and robust power‐supply applications in portable electronics.

show abstract

Multi-step nucleation of C-S-H: DFT simulation on silicate oligomerization and Si(Qn) evolution dynamics

Shen,

Feng,

Zhang

et al. 2024

Construction and Building Materials

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles

Abstract: We have studied the clusters involved in the initial stages of nucleation of Zeolitic Imidazolate Frameworks, employing a wide range of computational techniques. In the pre-nucleating solution, the prevalent cluster...

Cited by 4 publications

References 80 publications

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Microfluidic Printing of Vertically‐Oriented Nanosheets/MOFs Hetero‐Interface for Intensive Pseudocapacitive Storage

Multi-step nucleation of C-S-H: DFT simulation on silicate oligomerization and Si(Qn) evolution dynamics

Contact Info

Product

Resources

About