RT Journal Article
T1 Understanding the stability and structural properties of Ordered Nanoporous Metals towards their rational synthesis
A1 Ortiz Roldán, José Manuel
A1 Balestra, Salvador R. G.
A1 Bueno-Perez, R.
A1 Calero, Sofía
A1 García Pérez, Elena
A1 Catlow, C. R. A.
A1 Ruiz-Salvador, A. Rabdel
A1 Hamad, Said
K1 Nanoporous metal
K1 Material design
K1 Materials modelling
K1 MOF
K1 Supertetrahedra
K1 Diffusion
K1 Tobunporous
AB 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.
PB Royal Society (UK)
YR 2022
FD 2022-10-05
LK https://hdl.handle.net/10433/20009
UL https://hdl.handle.net/10433/20009
LA en
NO Proc. R. Soc. A, 2022, 478, 20220201
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 23, 2026