6 papers · 1 filter
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…
Quantitative Photoemission Predictions of Semiconducting Photocathodes from Many-Body Ab Initio Theory
Richard Schier, Chen Wang, Jonas Dube +4
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macros…