Metal–organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through...
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November 23, 2018 (v1)PublicationUploaded on: December 4, 2022
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October 8, 2020 (v1)Publication
Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic conversion of absorbed gases. Herein we discuss how the band edge positions in zeolitic imidazolate frameworks (ZIFs) can be tuned by mixing different imidazole‐based linkers within the same structure. We present the...
Uploaded on: March 25, 2023 -
May 30, 2022 (v1)Publication
Nano-colloidal suspensions of nanomaterials in a fluid, nanofluids, are appealing because of their interesting properties related to heat transfer processes. While nanomaterials based on transition metal chalcogenides (TMCs) have been widely studied in catalysis, sensing, and energy storage applications, there are few studies of nanofluids...
Uploaded on: March 25, 2023 -
April 27, 2020 (v1)Publication
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated in detail by means of periodic density functional theory-based calculations, using the LDA+U and GGA+U potentials for a broad range of U values, complemented with calculations employing the HSE06 hybrid functional. In...
Uploaded on: December 4, 2022