7 papers
Linker Functionalization and pH Tuning Enhance Solar-Driven Catalytic CO Reduction in MOF-5
Julia Santana-Andreo, Joshua Edzards, Surender Kumar +1
The wide band gap of metal-organic framework (MOF) 5 constrains its use in photocatalytic carbon dioxide (CO) reduction despite its high porosity and favorable mass-transport p…
Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker Functionalisation
Joshua Edzards, Holger-Dietrich Sassnick, Caterina Cocchi
In the search for promising material candidates for hydrogen storage, we investigate from first principles derivatives of metal organic framework 5 (MOF-5), including isoelectronic…
AIM2DAT: A Python-based Automated Ab Initio Material Modeling and Data Analysis Toolkit
Holger-Dietrich Saßnick, Joshua Edzards, Timo Reents +1
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the…
Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives
Joshua Edzards, Julia Santana Andreo, Holger-Dietrich Saßnick +1
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technologic…
Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization
Joshua Edzards, Holger-Dietrich Saßnick, Julia Santana Andreo +1
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and…
Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks
Holger-Dietrich Saßnick, Fabiana Machado Ferreira De Araujo, Joshua Edzards +1
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composi…
The Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks
Joshua Edzards, Holger-Dietrich Saßnick, Ana Guilherme Buzanich +4
Due to their favorable properties and high porosity, zeolitic imidazolate frameworks (ZIFs) have recently received much limelight for key technologies such as energy storage, optoe…