4 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…