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38. Density Functional Theory Study of CuAg Bimetal Electrocatalyst for CO 2 RR to Produce CH 3 OH.

Author

Xue, Sensen, Liang, Xingyou, Zhang, Qing, Ren, Xuefeng, Gao, Liguo, Ma, Tingli, and Liu, Anmin

Subjects
DENSITY functional theory, LAMINATED metals, CARBON dioxide, METAL catalysts, GLOBAL warming
Abstract

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]

Published
2024
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39. Enhancing Lithium-Sulfur Battery Performance by MXene, Graphene, and Ionic Liquids: A DFT Investigation.

Author

Cao, Jianghui, Xue, Sensen, Zhang, Jian, Ren, Xuefeng, Gao, Liguo, Ma, Tingli, and Liu, Anmin

Subjects
LITHIUM sulfur batteries, IONIC liquids, GRAPHENE, BINDING energy, ELECTROLYTE solutions, QUANTUM computing
Abstract

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]

Published
2024
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46. Synthesis and Surface Engineering of Composite Anodes by Coating Thin-Layer Silicon on Carbon Cloth for Lithium Storage with High Stability and Performance

Author

Liu, Hongbin, Meng, Xianhe, Chen, Yun, Zhao, Yue, Guo, Xiaolin, and Ma, Tingli

Subjects
thin silicon, ultra-stable, LIB anode, surface engineering, energy
Abstract

Silicon-flexible carbon composites can achieve binder-free application and solve the problem of silicon expansion during cycles. The effective loading and dispersion of silicon onto carbon play an important role in improving the performance of anode materials. Herein, surface engineering of the hole-opening process was successfully achieved before the deposition of silicon. This resulted in fine holes on the carbon cloth, increasing the specific surface area to provide abundant confined spaces for dispersing nano-silicon. A composite structure was formed and structurally optimized by depositing an ultra-thin silicon layer in the holes of mesoporous carbon fiber cloth (DTSi/CC), improving the conductivity of the material, increasing the migration rate of lithium ions, and inhibiting the volume expansion of the anode material during the cycles. At 100 mA g–1, the fabricated half-cells achieved a reversible capacity of 1457 mA h g–1 and retained 70.9% initial capacity after 100 cycles. Even when the current density was increased to 1.0 A g–1, they boasted a capacity of 1037 mA h g–1 and had 76.8% capacity retention after 500 cycles. Free of binders and conductive additives, the DTSi/CC composite was directly used as the anode, exhibiting superior properties with high reversible specific capacity, excellent cyclic performance, and good rate capability. This study provides a straightforward, effective route to obtain high-performance silicon-based anode materials for lithium-ion batteries.

Published
2021

47. In situ morphological evolution of Ni3S2/MoS2 grow on Ni foam as binder-free electrode for hybrid supercapacitors.

Author

Zhang, Jiaying, Yao, Zhendong, Fan, Meiqiang, Shen, Hangyan, and Ma, Tingli

Abstract

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]

Published
2023
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48. Recent progress in biomass-derived carbon materials used for secondary batteries

Author

Chen, Yun, Guo, Xiaolin, Liu, Anmin, Zhu, Haiding, and Ma, Tingli

Abstract

With rapid economic development, utilization of energy storage is increasingly important. Carbon materials derived from biomass are widely applied in energy storage systems due to their inexpensive and environmentally friendly nature. Compared to other advanced anode materials that have been explored, biomass carbon materials have high specific surface areas, adjustable porous structures, and heteroatoms that facilitate ion transfer and diffusion. To date, a series of porous biomass-derived carbon materials prepared through various methods have been used as anode electrodes of secondary batteries which greatly promoted their capacities. In this paper, we summarize the morphology and pore structure of biomass-derived materials from different precursors and discuss the electrochemical performance of secondary batteries (LIBs, SIBs, KIBs and ASSLMBs) equipped with biomass-derived carbon materials including monomers and composites as anode electrodes. Current research challenges along with future prospects for carbon-based electrode materials to improve secondary battery energy storage performance are emphasized.

Published
2021

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