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Na‐ion hybrid capacitors (NICs) are known for their potential to integrate high power and energy density along with superior lifespan into a single energy storage device. However, the practical implementation of NICs is delayed due to their inadequate energy densities (<100 Wh kg−1), which is a result of the lack of anodes with rapid Na‐ion diffusion kinetics to match the cathodes. To accelerate Na‐ion diffusion kinetics, cobalt‐doped TiO2 (CoxTi1−xOy) nanosheet anodes with reconstructed low‐energy barrier channels for Na‐ion transfer are designed. Crystal defects, including nanointerfaces, Ti interstitials, and oxygen vacancies, are intentionally introduced to the CoxTi1−xOy structure to improve its conductivity and induce pseudocapacitive‐type Na‐ion storage. Moreover, these crystal defects subtly alter the Na‐ion transfer pathways in the bulk CoxTi1−xOy and reduce the energy barrier, as confirmed by density functional theory (DFT) simulations. Rapid Na‐ion diffusion kinetics can minimize the kinetics discrepancy between anodes and cathodes, presenting great potential for achieving high‐performance anodes for NIC applications. When integrated with activated carbon/reduced graphene oxide composite (AC/rGO) cathodes, the fabricated NICs demonstrate remarkable energy density (164 Wh kg−1 at 31 W kg−1), power density (8307 W kg−1 at 56 Wh kg−1), and an ultralong lifespan (83% capacity retention after 15000 cycles). [ABSTRACT FROM AUTHOR]

Conjugated sulfonamides (CSAs) stand out for their propitious electroactivity and notable stability in ambient conditions, making them suitable candidates for high‐potential cathode materials in lithium‐ion batteries (LIBs). This study employs a combination of machine learning, semi‐empirical quantum mechanics, and density functional theory methods to evaluate a large library of 11 432 CSA molecules, focusing on material properties crucial for application in batteries, such as synthetic complexity, redox potential, gravimetric charge capacity, and energy density. After applying the thresholds for the synthetic complexity score at 2.62 and the redox potential at 3.25 V versus Li/Li+, we identify 50 CSA molecules that are easy to synthesize and suitable for the positive electrode in LIBs. By ranking on the basis of redox potential, 13 CSA molecules having potentials greater than 3.50 V versus Li/Li+ are identified. Through further investigations using molecular dynamics simulations on these reactant molecules and their lithiated products, a molecule is singled out for synthesis and electrochemical evaluation. This molecule, lithium (2,5‐dicyano‐1,4‐phenylene)bis((methylsulfonyl)amide)(Li2‐DCN‐PDSA), demonstrates a redox potential surpassing those previously reported within the class of CSA molecules. Moreover, the study explores the quantitative structure‐property relations of CSAs, yielding insights for the development of CSA‐based LIB cathode materials, informed by the comprehensive data assembled. [ABSTRACT FROM AUTHOR]