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

Published version
Peer-reviewed

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Authors

Ortiz-Roldan, Jose M 
Balestra, Salvador RG  ORCID logo  https://orcid.org/0000-0002-2163-2782
Garcia-Perez, Elena 

Abstract

jats:pOrdered 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.</jats:p>

Description

Peer reviewed: True

Keywords

40 Engineering, 4016 Materials Engineering

Journal Title

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Conference Name

Journal ISSN

1364-5021
1471-2946

Volume Title

Publisher

The Royal Society
Sponsorship
Ministerio de Ciencia, Innovación y Universidades (PID2019-110430G B-C22)
Ministerio de Ciencia e Innovación (FJC2018-035697-I)
H2020 European Research Council (ERC2011-StG-279520-RASPA)
Consejería de Conocimiento, Investigación y Universidad Junta de Andalusia (FEDER-UPO-1265695)
Ministerio de Educación, Cultura y Deporte (FPU14/01094)
EU FEDER Framework 2014-2020 (FEDER-UPO-1265695)