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…
Decoding Oxygen K-edge Fingerprints of NCM-811 Degradation via Ab Initio Many-Body Theory and High-Throughput Screening of Crystal Proxies
Daniel Duarte-Ruiz, Timo Reents, Elmar Kataev +4
The degradation of LiNiCoMnO (NCM-811) in Li-ion batteries produces complex transition-metal oxides and binary phases that fundamentally limit cathode 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…
A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
Julia Santana-Andreo, Caterina Cocchi
Assessing the dynamical stability of computationally predicted metal--organic frameworks (MOFs) is essential to distinguish synthetically feasible structures from dynamically unsta…
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…
Relativistic Effects on Photoabsorption Cross Sections of Highly Charged Ions
Anvar Khujakulov, Caterina Cocchi
The study of highly charged ions offers a unique platform for probing the breakdown of non-relativistic theory under the influence of extreme electromagnetic environments. Here, we…