Promising single-atom catalysts for lithium-sulfur batteries screened by theoretical density functional theory calculations
Source abstract
Abstract
探索具有高催化作用的活性中心结构, 对于开发锂硫电池用单原子催化剂(SACs)至关重要. 基于密度泛函理论计算, 本工作提出了一种新型吡咯氮配位结构, 用于负载3d过渡金属原子, 以设计出高性能SACs. 相比于传统的吡啶氮配位结构, 该吡咯氮配位结构可实现对多硫化物更高的吸附及催化转化作用, 从而提升锂硫电池活性物质的利用率、循环稳定性及倍率性能. 基于对不同配位结构中的金属原子d轨道与多硫化物中硫原子p轨道杂化方式的分析, 本工作阐明了吡咯氮配位结构可对多硫化物实现更强吸附作用的原因. 此外, 采用数据驱动的研究手段, 探索出影响多硫化物催化转化效率的本征因素. 因此, 本工作提出了新型锂硫电池用SACs活性中心结构, 并揭示了SACs的性能调控机制, 为锂硫电池用SACs的设计提供了新策略.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Battery Materials and Technologies · Advancements in Battery Materials · Polyoxometalates: Synthesis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (46)
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