A mechanism review of metal phthalocyanines as single-atomic catalysts in electrochemical energy conversion
Zikang Li, Ziqi Zhou, Mingzi Sun, Tong Wu, Qiuyang Lu, Lu Lu, Baian Chen, Cheuk Hei Chan, Hon Ho Wong, Bolong Huang
Abstract
molecular dynamics (AIMD), which provide potential- and solvent-explicit descriptions of reaction energetics, bridging gaps between conventional constant-charge calculations and experimental observations. Besides, the machine-learning (ML) applications in MPc screening and identification based on metal centers, axial ligands, and dual-site motifs are discussed, followed by a future outlook of remaining challenges and further development of next-generation MPc-based catalysts for sustainable energy technologies.
Topics & Concepts
ElectrochemistryCatalysisElectrochemical energy conversionMetalMaterials sciencePhotochemistryNanotechnologyChemistryCombinatorial chemistryElectrodeOrganic chemistryPhysical chemistryMetallurgyElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsCO2 Reduction Techniques and Catalysts