First-principles insight into helical distortion in chiral WSe_(2)for promoting C-C coupling in CO_(2)reductionOA

Catalytic conversion of CO_(2)into multi-carbon products represents a promising route for sustainable carbon utilization,yet its practical realization remains limited by the high energy barrier associated with C-C coupling.Here,we demonstrate that the out-of-plane helical distortion in chiral WSe_(2)(CWS),serving as a structural origin of symmetry breaking,induces a pronounced spin-momentum locking effect due to asymmetric spin-orbit coupling(SOC)introduced by helical distortion.This effect subsequently stabilizes the^(*)OCCO intermediate,which markedly lowers the activation energy barrier for C-C coupling.Spin-polarized density functional theory(DFT)calculations incorporating SOC reveal that the helical distortion breaks inversion symmetry and generates an asymmetric spin-dependent potential landscape,producing momentum-locked spin textures and valley-contrasting Berry curvature.These spin-geometric features enable carrier populations near the band edges and induce localized spin polarization at the catalytic interface.At the catalytic interface,this chiral environment enhances^(*)OCCO adsorption through stronger orbital overlap and interfacial charge transfer.Concurrently,out-of-plane lattice distortion facilitates electronic delocalization and spin-matched hybridization between CWS surface and adsorbed state^(*)OCCO,thereby efficiently driving the conversion of^(*)OCCO to the final product.This study establishes a quantum design principle for chiral helical catalysts that harnesses chirality-induced spin polarization to enhance CO_(2)conversion into multi-carbon products.