Electrochemical Energy Reviews

First-principles computational insights into lithium battery cathode materials

Shu Zhao, Boya Wang, Zihe Zhang, Xu Zhang, Shiman He, Haijun Yu

2022, 5(1): 1-31. doi:10.1007/s41918-021-00115-5

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Lithium-ion batteries (LIBs) are considered to be indispensable in modern society. Major advances in LIBs depend on the development of new high-performance electrode materials, which requires a fundamental understanding of their properties. First-principles calculations have become a powerful technique in developing new electrode materials for high-energy-density LIBs in terms of predicting and interpreting the characteristics and behaviors of electrode materials, understanding the charge/discharge mechanisms at the atomic scale, delivering rational design strategies for electrode materials, etc. In this review, we present an overview of first-principles calculation methods and highlight their valuable role in contemporary research on LIB cathode materials. This overview focuses on three LIB cathode scenarios, which are divided by their cationic/anionic redox mechanisms. Then, representative examples of rational cathode design based on theoretical predictions are presented. Finally, we present a personal perspective on the current challenges and future directions of first-principles calculations in LIBs.

MOF/PCP-based Electrocatalysts for the Oxygen Reduction Reaction

Liang Tang, Qinshang Xu, Yu Zhang, Wenqian Chen, Minghong Wu

2022, 5(1): 32-81. doi:10.1007/s41918-021-00113-7

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The oxygen reduction reaction (ORR) is the fundamental reaction at the cathode of a fuel cell. Although the commercial precious metal catalyst Pt/C has unique catalytic activity, its high cost, low storage capacity and poor stability limit the commercial application of fuel cells. Therefore, it is essential to explore catalysts with abundant functional materials and develop fuel cells with high activity and high stability. Metal-organic frameworks (MOFs) or porous coordination polymers (PCPs) are highly designable structures composed of organic ligands and metal ions. Because of their large specific surface area, high porosity and tunable chemical structure, MOFs/PCPs are considered the most promising catalytic material for the ORR. This review discusses the research progress and latest development of MOF/PCP applications as ORR catalysts, including the basic principles and the design rules of MOFs/PCPs as ORR catalysts. In addition, this work also elaborates on the active sites of ORR catalysts, which originate from the MOFs/PCPs. Ultimately, we present a research review of the last 5 years and the prospects in the field of using MOFs/PCPs for the fabrication of ORR catalysts.

Fundamentals, On-Going Advances and Challenges of Electrochemical Carbon Dioxide Reduction

Zongkui Kou, Xin Li, Tingting Wang, Yuanyuan Ma, Wenjie Zang, Guangdi Nie, John Wang

2022, 5(1): 82-111. doi:10.1007/s41918-021-00096-5

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Electrochemical carbon dioxide reduction (ECR) is an attractive pathway to synthesize useful fuels and chemical feedstocks, especially when paired with renewable electricity as the energy source. In this overview, we examine the recently witnessed advances and on-going pursuits of ECR in terms of the key fundamental mechanisms, basic experimentation principles, electrocatalysts and the electrochemical setup for ECR, aiming at offering timely key insights into solving the unsettled bottleneck issues. The reaction pathways are discussed in relation to the generation of single-, double- and multi-carbon products by the ECR, as well as the underlying principles in catalyst design to form them both efficiently and selectively. For the rational design of electrocatalysis, we look into the critically important roles played by various in situ and operando experimental techniques and computational simulations, where the key priorities are to engineer the highly active and selective ECR catalysts for the specifically targeted products. Indeed, with the purposely designed high activity and selectivity, one would be able to "magically" transform a bottle of CO2-riched "coke drink" to a glass of "beer" with the desired alcohol product in a layman term, instead of a bottle of formic acid. Nonetheless, there are still considerable complications and challenges ahead. As a dynamically rapid-advancing research frontier for both energy and the environment, there are great opportunities and obstacles in the ECR scale up.

Recent Progress in MXene-Based Materials for Metal-Sulfur and Metal-Air Batteries: Potential High-Performance Electrodes

Anmin Liu, Xingyou Liang, Xuefeng Ren, Weixin Guan, Tingli Ma

2022, 5(1): 112-144. doi:10.1007/s41918-021-00110-w

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Rechargeable batteries, which are used for renewable energy storage, have paved the way for reducing the enormous pressure of the energy crisis and environmental pollution. Recently, promising electrode materials with high energy and power density and favorable electrochemical performance for energy conversion and storage have been developed to meet the ever-growing demand for renewable power for electric vehicles or grid applications. MXenes, which constitute an impressive two-dimensional transition metal carbide/carbonitride family, exhibit great energy storage potential based on their ideal specific surface area, excellent electrical conductivity, and superior chemical durability in batteries. The recent advances in MXenes and their composites for metal-sulfur batteries (specifically lithium-sulfur and sodium-sulfur batteries) and metal-air batteries (specifically lithium-air and zinc-air batteries) are comprehensively and systematically summarized in this review. Furthermore, the performance management strategies, next-stage research prospects, and remaining practical challenges for MXene-based materials in battery applications are discussed in detail. This review may provide some guidance for the development and application of MXene-based electrode materials in renewable electrochemical energy storage.

Single-Atom Catalysts: Advances and Challenges in Metal-Support Interactions for Enhanced Electrocatalysis

Yang Mu, Tingting Wang, Jian Zhang, Changgong Meng, Yifu Zhang, Zongkui Kou

2022, 5(1): 145-186. doi:10.1007/s41918-021-00124-4

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Single-atom catalysts (SACs), which contain a single metal atom supported on a well-confined substrate, are among the most promising heterogeneous catalysts owing to their unique advantages, such as high intrinsic activity and selectivity, tunable bonds and coordination, abundant metal-containing active sites, and atomic economy. Since metal-support interactions (MSIs) in SACs exert a substantial influence on the catalytic properties, gaining a profound understanding and recognition of catalytic reactions depends greatly on investigating MSIs both experimentally and computationally. Hence, the engineering and modulation of MSIs are regarded as one of the most efficient methods to rationally design SACs with disruptively enhanced catalytic properties. In this review, we track the recent advances in SACs from an MSI perspective. We then discuss the existing MSIs in SACs and elucidate the significant role of strong MSIs in catalytic properties and mechanisms. The challenges hindering the rational design of supported SACs with strong MSIs, which are currently still far from being completely understood and overcome, are described. In addition, the correlation between strong MSIs and electrocatalytic activities in SACs, including an outlook to increase our understanding of MSIs, is discussed. Finally, the present review provides some perspectives and an in-depth understanding of strong MSIs to advance high-performing SACs.

The Trade-Offs in the Design of Reversible Zinc Anodes for Secondary Alkaline Batteries

Honglin Luo, Bin Liu, Zhiwei Yang, Yizao Wan, Cheng Zhong

2022, 5(1): 187-210. doi:10.1007/s41918-021-00107-5

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Zinc-based batteries have long occupied the largest share of the primary battery market, but this advantage has not continued in the secondary battery market. This is mainly because the cycling performance of secondary zinc-based batteries is significantly limited by the poor reversibility of zinc electrodes, including the formation of zinc dendrites, electrode deformation, corrosion, and hydrogen evolution. To solve the above problems, researchers have developed many novel strategies, such as surface coating, use of electrode additives, use of electrolyte additives, and electrode structure design. However, the implementation of these strategies inevitably requires consideration of trade-offs because the core factors that limit the reversibility of zinc electrodes are not isolated but intertwined. Therefore, fully understanding the trade-offs in the zinc electrode design process is necessary to fundamentally improve the cycling performance of the zinc electrode and construct a practical secondary zinc-based battery. This perspective gives an introduction to various problems that limit the cycling of zinc electrodes and discusses the theoretical causes of these problems. The trade-offs in various typical strategies are systematically analyzed, and their positive and negative effects on performance are discussed. This work aims to provide insights for the development of highly reversible zinc anodes for practical secondary zinc-based batteries.

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