Revealing Activity Trends of Metal Diborides Toward pH-Universal Hydrogen Evolution Electrocatalysts with Pt-Like Activity
Revealing Activity Trends of Metal Diborides Toward pH-Universal Hydrogen Evolution Electrocatalysts with Pt-Like Activity
复制标题
揭示金属二硼化物对具有类 Pt 活性的 pH 通用析氢电催化剂的活性趋势
DOI：
10.1002/aenm.201803369
复制
发表时间：
2019
影响因子：
27.8
通讯作者：
Zou Xiaoxin
中科院分区：
文献类型：
--
作者：
Li Qiuju;Zou Xu;Ai Xuan;Chen Hui;Sun Lei;Zou Xiaoxin
了解催化趋势是为先进催化剂的预测以及原始材料设计原则的发展提供合理指导的重要前提。结合理论和实验研究，揭示了析氢反应（HER）从第IV族B到第VIII族金属二硼化物的电催化活性的周期性趋势。理论计算结果表明，金属二硼化物的d带中心与催化活性之间存在线性关系，这意味着后者可以作为活性的描述符。理论结果还预测二硼化钌是金属二硼化物中最有竞争力的非铂候选者，因为这种材料具有合适的能带中心和高密度的有效活性位点。此外，实验结果验证了理论活性趋势，并确定二硼化钌作为一种有效的，pH通用的电催化剂，在酸性和碱性介质下具有类似Pt的HER活性。
Understanding of catalytic trends is an important prerequisite for providing rational guidance toward the prediction of advanced catalysts as well as the development of original materials design principles. A combined theoretical and experimental study that reveals the periodic trends in electrocatalytic activity for the hydrogen evolution reaction (HER) from Group IV B to Group VIII metal diborides is reported here. Theoretical results demonstrate a general linear relationship between the catalytic activity andd‐band center of metal diboride, meaning that the latter can serve as a descriptor of activity. And theoretical results also predict ruthenium diboride as the most competitive, nonplatinum candidate among metal diborides for HER because this material has a suitabled‐band center and a high density of efficient active sites. Furthermore, the experimental results validate the theoretical activity trends and identify ruthenium diboride as an efficient, pH‐universal electrocatalyst with Pt‐like activity for HER under both acidic and alkaline media.