摘要
为象氢进化反应那样的电气化学的反应的高度活跃、便宜的催化剂(她的) 为有效精力的发展是关键的变换和存储技术。理论模拟在揭示在材料和他们的催化活动的电子结构之间的关联是有帮助的，并且指导改进催化剂的预言和发展。然而，在精确地设计需要的原子地点的困难在做在试验性、理论的结果之间的直接比较导致挑战。在瞬间 < 潜水艇 class= “ a-plus-plus ” > 2 </sub>, 而薹是惰性的，瞬间边被表明了为她活跃。用一条计算基于描述符的途径，我们预言由合并转变金属原子(Fe，公司， Ni，或 Cu ) ，薹地点应该也成为她活跃。垂直地站的、终止边的瞬间 < 潜水艇 class= “ a-plus-plus ” > 2 </sub> nanofilms 为验证这些预言提供一个明确的模型系统。转变金属做了瞬间 < 潜水艇 class= “ a-plus-plus ” > 2 </sub> nanofilms 表演交换水流密度由的增加至少双重，与理论计算一致。这个工作为由把倡导者合并到特别原子地点改进电气化学的催化剂，并且为使用明确的系统以便理解提升效果的起源开创进一步的机会。
Highly active and low-cost catalysts for electrochemical reactions such as the hydrogen evolution reaction （HER） are crucial for the development of efficient energy conversion and storage technologies. Theoretical simulations have been instrumental in revealing the correlations between the electronic structure of materials and their catalytic activity, and guide the prediction and development of improved catalysts. However, difficulties in accurately engineering the desired atomic sites lead to challenges in making direct comparisons between experi- mental and theoretical results. In MoS2, the Mo-edge has been demonstrated to be active for HER whereas the S-edge is inert. Using a computational descriptor- based approach, we predict that by incorporating transition metal atoms （Fe, Co, Ni, or Cu） the S-edge site should also become HER active. Vertically standing, edge-terminated MoS2 nanofilms provide a well-defined model system for verifying these predictions. The transition metal doped MoS2 nanofilms show an increase in exchange current densities by at least two-fold, in agreement with the theoretical calculations. This work opens up further opportunities for improving electrochemical catalysts by incorporating promoters into particular atomic sites, and for using well-defined systems in order to understand the origin of the promotion effects.
