Abstract
Linear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible. Strategies are proposed to increase the NT polarization for maximally enhanced electron-hole separation.
Highlights
Photocatalytic materials are receiving increasing attention since they can exploit solar light energy for chemical fuels production,[1] environmental remediation,[2] or to access alternative, highly selective, excited-state reaction paths for high-value chemicals production.[3]
To foster optimized integration of these currently disconnected research strategies into chemically selective alternatives to photoferroelectrics for polarization-enhanced photocatalysis, here we investigate an emerging class of cheap 1D nanomaterials, namely, hybrid inorganic–organic imogolite nanotubes (Imo-NTs).[6]
Given the occurrence of polarizable methyl groups in the NT-cavity and, to the best of our knowledge, unavailability of previous benchmarks on the matter, in our study we considered six different exchange-correlation (XC) functionals to assess the actual need of including dispersion corrections in the density functional theory (DFT) modeling of organically functionalized metal-hydroxides
Summary
Photocatalytic materials (photocatalysts, PCs) are receiving increasing attention since they can exploit solar light energy for chemical fuels production,[1] environmental remediation,[2] or to access alternative, highly selective, excited-state reaction paths for high-value chemicals production.[3]. At the PBE level, the computed BG for the considered AlSiN-Me NTs (4.70–4.75 eV depending on N, Table S3, Supporting Information) is 0.31–0.26 eV larger than for the pristine AlSi (N = 24) system (4.4 eV).
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