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Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

Ortiz-Roldan, Jose M., Balestra, Salvador R. G., Bueno-Perez, Rocio, Calero, Sofía, Garcia-Perez, Elena, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Ruiz-Salvador, A. Rabdel and Hamad, Said 2022. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 478 (2266) , 20220201. 10.1098/rspa.2022.0201

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Abstract

Ordered Nanoporous Metals (ONMs) form a new family of nanoporous materials composed only of pure metals. The expected impact is considerable from combining the ordered nanopore structure of MOFs, zeolites and carbon schwartzites with the robustness and electronic conductivity of metals. Little is known about their stability and structural features. Here we address these points to provide clues toward their rational synthesis, introducing an automatic atomistic design that uses model building and molecular dynamics structural relaxation, and is validated against the experimentally known ONMs. Analysing the properties of the 10 stable structures out of the 17 studied (14 of which are designed in this work) using four noble metals (Pt, Pd, Au and Ag), we have deciphered some key elements and structural descriptors that provide guidelines for the experimental synthesis of ONMS. The long-lived metastability of the stable ONMs is evidenced by the high free energy landscape, computed via Metadynamic simulations. The new ONMs permit molecular diffusion of various molecules of industrial relevance, increasing the expectation for their use in catalysis, separation, nanofiltration, batteries, fuel cells, etc. Stable low-cost ONMs are predicted using Earth-abundant Ni metal, which maintains the main features of their relative noble metal forms.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Additional Information: License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by/4.0/, Type: open-access
Publisher: The Royal Society
ISSN: 1364-5021
Date of First Compliant Deposit: 6 October 2022
Date of Acceptance: 1 September 2022
Last Modified: 11 Nov 2022 09:08
URI: https://orca.cardiff.ac.uk/id/eprint/153122

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