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

Jose M. Ortiz-Roldan, Salvador R.G. Balestra, Rocio Bueno-Perez, Sofía Calero, Elena Garcia-Perez, C. Richard A. Catlow (Corresponding author), A. Rabdel Ruiz-Salvador (Corresponding author), Said Hamad (Corresponding author)

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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.

Original languageEnglish
Article number20220201
Number of pages21
JournalProceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences
Issue number2266
Publication statusPublished - 26 Oct 2022

Bibliographical note

Funding Information:
J.M.O.-R. and S.R.G.B. acknowledge support from Ministerio de Educación, Cultura y Deporte (grant no. FPU14/01094) and Ministerio de Ciencia e Innovación (MICINN) for the Juan de la Cierva Formación fellowship (grant no. FJC2018-035697-I project), respectively. S.H. acknowledges funding from the Agencia Estatal de Investigación and the Ministerio de Ciencia, Innovación y Universidades, of Spain (grant no. PID2019-110430G B-C22), and from the EU FEDER Framework 2014–2020 and Consejería de Conocimiento, Investigación y Universidad of the Andalusian Government (grant no. FEDER-UPO-1265695). The authors also acknowledge the partial contribution from the European Research Council through the ERC Starting Grant (grant no. ERC2011-StG-279520-RASPA). Acknowledgments


  • diffusion
  • material design
  • materials modelling
  • MOF
  • nanoporous metal
  • supertetrahedra


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