Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks – Theoretical Study of the UiO-66 Case

Version 1 : Received: 31 January 2021 / Approved: 1 February 2021 / Online: 1 February 2021 (15:00:06 CET)

A peer-reviewed article of this Preprint also exists.

Stojković, M.; Pašti, I.A. Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks–Theoretical Study of the UiO-66 Case. Catalysts 2021, 11, 264. Stojković, M.; Pašti, I.A. Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks–Theoretical Study of the UiO-66 Case. Catalysts 2021, 11, 264.

Journal reference: Catalysts 2021, 11, 264
DOI: 10.3390/catal11020264

Abstract

In recent years, the class of metal-organic framework (MOF) materials emerged. These materials' unique properties can be assigned to their structure, containing inorganic nodes connected with organic linkers. Due to their porosity and flexibility, MOFs have become suitable for various energy-related applications, including gas storage, hydrogen production and heterogeneous catalysis, and photocatalysis. Using DFT+U calculations, we show that the substitution of metal centers in inorganic nodes and the strain engineering of UiO-66 alters the electronic and optical properties of this material. We show that applying mechanical strain on UiO-66 enables the control of absorption coefficient in the UV-Vis spectrum and the photocatalytic processes' selectivity when reactants for several photocatalytic processes are present. The presented findings could lead to general strategies for designing novel MOFs for sustainable energy conversion applications.

Subject Areas

Metal-Organic Framework; Photocatalysis; Band-Gap modulation; Strain Engineering; Catalyst Selectivity.

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