Ordered_Nanoporous_Metals_SI.zip from Understanding the stability and structural properties of ordered nanoporous metals toward their rational synthesis
datasetposted on 2022-09-15, 07:46 authored by Jose M. Ortiz-Roldan, Salvador R. G. Balestra, Rocio Bueno-Perez, Sofía Calero, Elena Garcia-Perez, C. Richard A. Catlow, A. Rabdel Ruiz-Salvador, Said Hamad
Ordered Nanoporous Metals (ONMs) form a new family of nanoporous materials composed only by pure metals. The expected impact is huge 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 it 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.