Open AccessTuning the Electrocatalytic Properties of Black and Gray Arsenene by Introducing Heteroatoms
Author(s) -
Sengpajan Santisouk,
Phoxay Sengdala,
Xingxing Jiang,
Xiong-Xiong Xue,
KeQiu Chen,
Yexin Feng
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c00908
Subject(s) - heteroatom , bifunctional , catalysis , dopant , oxygen evolution , materials science , doping , density functional theory , nanotechnology , chemical engineering , chemistry , computational chemistry , electrochemistry , optoelectronics , organic chemistry , ring (chemistry) , electrode , engineering
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.