ABSTRACT
Phosphene has been reported to be a promising nanocatalyst for hydrogen evolution reaction (HER) in recent years. For this study, we investigated the catalytic performance of phosphene nanoribbons (PNRs) by using first-principles calculations. The results revealed that PNRs are suitable for HER because of their highly active edges. And it was found that the width does not affect the catalytic activity of both APNRs (Armchairs phosphene nanoribbons) and ZPNRs (Zigzag phosphene nanoribbons). On the other hand, strain engineering is an effective method to significantly improve the catalytic activity of APNRs. It is expected that the insights obtained from this study could be helpful to further improve the activity of catalysts.
