Assembled peptoid crystalline nanomaterials as carbonic anhydrase mimics for promoted hydration and sequestration of CO₂.

Abstract

Carbonic anhydrase (CA) mimics have received significant attention due to their promising applications in the enhanced hydration and sequestration of CO₂. Herein, we report the assembly of sequence-defined peptoids into crystalline nanomaterials with controlled microenvironment of active sites as CA mimics for promoted hydration and sequestration of CO₂. By incorporating specific ligands into self-assembling peptoids and coordinating these ligands with metal cations, we synthesize a variety of crystalline nanosheets and nanotubes as efficient CA mimics comparable to natural bovine CA. Molecular dynamics simulations reveal the critical roles of peptoid-Zn²⁺ binding energy and the active site local microenvironment on the catalytic performance of these CA mimics. CO₂ precipitation results show that these CA mimics promote the hydration and sequestration of CO₂ while retaining high thermal and chemical stabilities. This study offers essential guidance for the future design of high-performance CA-mimics suitable for applications in CO₂ capture and sequestration.