Jiahao Zhang, Chen Kang, Junfeng Ren, Meina Chen, Zijing Lin
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引用次数: 0
摘要
电催化水分离氢进化反应(HER)领域的异质结催化剂近年来成为研究热点。本文首次系统计算了 MoS2/CoS2 异质结的氢催化性能,并考虑了边缘位点调控、应变和电场的影响。结果表明,与 MoS2 和 CoS2 相比,MoS2/CoS2 异质结具有协同催化性能,可以通过暴露更多的边缘位点或调节边缘的 S 含量来提高其 HER 催化活性,优化比例为 25%。令人惊讶的是,施加应变对边缘的催化活性影响很小,但对基底面的影响却很明显。例如,在 MoS2/CoS2 异质结上施加 2% 的拉伸应变可使边缘催化性能提高 13%,而对于基底面,这一数值可达到 92%。在这种情况下,基底面的催化性能要优于有 2% 应变和无应变的边缘面。由于基底面占二维催化剂的绝大部分,基底面的催化性能通常比边缘面低得多。这一发现意义重大,意味着通过调整应变,异质结催化剂的催化性能有可能得到数量级的提高。此外,考虑到实际实验过程,我们还计算了电场的影响,发现 0.7 V/Å 的电场可使 MoS2/CoS2 异质结的 HER 催化活性提高 23%。
Edge sites regulation, strain and electric field effect on MoS2/CoS2 heterojunction catalysts for hydrogen evolution reaction.
Heterojunction catalysts in the field of hydrogen evolution reaction (HER) from electrocatalytic water splitting have recently become a hot research topic. In this paper, we systematically calculated the HER catalytic performance of a MoS2/CoS2 heterojunction for the first time, considering the effect of edge sites regulation, strain and electric field. The results indicate that the MoS2/CoS2 heterojunction exhibits synergistic catalytic performance compared to MoS2 and CoS2, the HER catalytic activity of which can be improved by exposing more edge sites or regulating the S content on the edges, with an optimized ratio of 25%. Surprisingly, applying strain has a slight effect on the catalytic activity of the edge, however, an obvious effect on the basal plane. For example, applying 2% tensile strain on the MoS2/CoS2 heterojunction can improve the edge catalytic performance by 13%, and for the basal plane, this value can reach 92%. In this case, the catalytic performance of the basal plane is better than that of the edge with 2% and without strain. Since the basal plane accounts for the majority of the two-dimensional catalysts, the catalytic performance of the basal plane is generally much lower than that of the edge. This discovery is of great significance, which means by adjusting strain, the catalytic performance of the heterojunction catalyst is likely to be improved by orders of magnitude. Moreover, considering the actual experimental process, we also calculated the effect of the electric field and found that 0.7 V/Å electric field can enhance the HER catalytic activity of the MoS2/CoS2 heterojunction by 23%.
期刊介绍:
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
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