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Converting superfluous CO2 into value-added chemicals is regarded as a practical approach for alleviating the global warming problem. Powered by renewable electricity, CO2 reduction reactions (CO2RR) have attracted intense interest owing to their favorable efficiency. Metal catalysts exhibit high catalytic efficiency for CO2 reduction. However, the reaction mechanisms have yet to be investigated. In this study, CO2RR to CH3OH catalyzed by CuAg bimetal is theoretically investigated. The configurations and stability of the catalysts and the reaction pathway are studied. The results unveil the mechanisms of the catalysis process and prove the feasibility of CuAg clusters as efficient CO2RR catalysts, serving as guidance for further experimental exploration. This study provides guidance and a reference for future work in the design of mixed-metal catalysts with high CO2RR performance. [ABSTRACT FROM AUTHOR]

The efficacy of lithium-sulfur (Li-S) batteries crucially hinges on the sulfur immobilization process, representing a pivotal avenue for bolstering their operational efficiency and durability. This dissertation primarily tackles the formidable challenge posed by the high solubility of polysulfides in electrolyte solutions. Quantum chemical computations were leveraged to scrutinize the interactions of MXene materials, graphene (Gr) oxide, and ionic liquids with polysulfides, yielding pivotal binding energy metrics. Comparative assessments were conducted with the objective of pinpointing MXene materials, with a specific focus on d-Ti3C2 materials, evincing augmented binding energies with polysulfides and ionic liquids demonstrating diminished binding energies. Moreover, a diverse array of Gr oxide materials was evaluated for their adsorption capabilities. Scrutiny of the computational outcomes unveiled an augmentation in the solubility of selectively screened d-Ti3C2 MXene and ionic liquids—vis à vis one or more of the five polysulfides. Therefore, the analysis encompasses an in-depth comparative assessment of the stability of polysulfide adsorption by d-Ti3C2 MXene materials, Gr oxide materials, and ionic liquids across diverse ranges. [ABSTRACT FROM AUTHOR]

Binary transition metal sulfides demonstrate abundant morphological features and high redox activity. By studying the relationship between different morphological characteristics of active materials and electrochemical performance, high-performance supercapacitors can be discovered. In this work, binary Ni3S2/MoS2 composites in situ grow on the current collector Ni foam via electrochemical deposition and subsequently hydrothermal reaction, then it was directly used as a binder-free electrode for supercapacitors. The micro-morphological evolution process was investigated by controlling the hydrothermal time from 3 to 12 h. The electrochemical characterization showed that Ni3S2/MoS2@NF-9 (hydrothermal reacted for 9 h) with fluffy and abundant nanopores demonstrated the highest specific capacity (341.7 C g−1 at 1 A g−1), best rate performance (50% capacity retention from 1 to 20 A g−1), and superior charge transfer ability compared with others. Ni3S2/MoS2@NF-9 was also used as a positive electrode to assemble Ni3S2/MoS2@NF-9//RGO hybrid supercapacitor (HSC), which displayed a specific capacity of 129.2 C g−1 at 0.5 A g−1 and specific energy of 26.9 Wh·kg−1 at 375 W kg−1. [ABSTRACT FROM AUTHOR]

Development and utilization of hydrogen energy is an effective way to achieve carbon neutrality, only hydrogen production through electrolytic water splitting meets the goal of zero carbon emission. To facilitate the large‐scale commercialization of water splitting devices, the development of highly efficient and low‐cost catalysts to reduce the energy consumption is essential. MoS2 has been regarded as a promising electrocatalyst to replace platinum in hydrogen evolution reaction due to its low price and unique 2D layered structure. However, the poor conductivity and inert basal planes of MoS2 limited its wide‐spread application. Recently, researches have demonstrated that the conductivity and active sites of MoS2 can be improved by heteroatoms doping or constructing of heterogeneous structures. In this review, the recent progress of Mo‐based catalysts are summarized centered on MoS2 based on interface engineering and anion engineering, including MoS2–MoO2, MoS2–Mo2C, MoS2–MoNx, MoS2–MoP, and MoS2–MoSe2. The preparation method, structure, and performance of the catalysts are introduced and the possible mechanism behind the improved catalytic activity are revealed to give readers an overall comprehension on the progress of the Mo‐based electrocatalysts for hydrogen evolution reaction. In addition, an outlook on future opportunities and development directions of Mo‐based catalysts are proposed to facilitate the development of Mo‐based catalysts for hydrogen production. [ABSTRACT FROM AUTHOR]