Tuning the Electrocatalytic Properties of Black and Gray Arsenene by Introducing Heteroatoms

On the basis of density functional theory calculations, we explored the catalytic properties of various heteroatom-doped black and gray arsenene toward the oxygen reduction reaction (ORR), the oxygen evolution reaction (OER), and the hydrogen evolution reaction (HER). The calculation results show that pristine black (b-As) and gray arsenene (g-As) exhibit poor catalytic performance because of too weak intermediate adsorption. Heteroatom doping plays a key role in optimizing catalytic performance. Among the candidate dopants O, C, P, S, and Sb, O is the most promising one used in arsenene to improve the ORR and OER catalytic performance. Embedding O atoms could widely tune the binding strength of reactive intermediates and improve the catalytic activity. Single O-doped g-As-O(1) can achieve efficient bifunctional activity for both the OER and the ORR with optimal potential gap. b-As-O(1) and b-As-O(2) exhibit the optimal OER and ORR catalytic performance, respectively. For the HER, double C-doped g-As-C(2) could tune the adsorption of hydrogen to an optimal value and significantly enhance the catalytic performance. These findings indicate that arsenene could provide a new platform to explore high-efficiency electrocatalysts.

Automated summary

Based on density functional theory calculations, this study explores the catalytic properties of various heteroatom-doped black and gray arsenene towards the ORR, OER, and HER. Results indicate that O doping shows the most promising results in improving catalytic performance, while double C-doping enhances HER catalytic performance significantly. This research suggests arsenene as a promising platform for high-efficiency electrocatalysts.