Revealing Activity Trends of Metal Diborides Toward pH‐Universal Hydrogen Evolution Electrocatalysts with Pt‐Like Activity

Abstract 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 and d ‐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 suitable d ‐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.