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Curvature-triggered synergistic electronic and structural effects engineering of metal phthalocyanines on 2D-C60 for
Xuan Wu1, Ying Zhou2, Yuanfan Xiong1
1School of Emerging Technology, University of Science and Technology of China, Hefei, Anhui 230026, China.
Abstract:
Curvature modulation on 2D-C60 substrates offers a viable strategy for regulating the active microenvironment of transition metal phthalocyanines (MPcs). First-principles calculations demonstrate that the intrinsic curvature of C60 induces molecular bending of MPcs, which optimizes the adsorption of critical *OH and *OOH intermediates. This curvature-driven regulation coupled with substrate-induced electronic and structural effects effectively boosts the four-electron ORR performance of MPcs, outperforming conventional planar graphene-supported counterparts.
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