Rational design of bifunctional ORR/OER catalysts based on Pt/Pd-doped Nb2CT2 MXene by first-principles calculations

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 8; no. 6; pp. 3097 - 3108
• Main Authors: Kan, Dongxiao, Wang, Dashuai, Zhang, Xilin, Lian, Ruqian, Xu, Jing, Chen, Gang, Wei, Yingjin
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 14.02.2020
• Subjects: Batteries; Catalysts; catalytic activity; Charge transfer; Chemical evolution; First principles; Fuel cells; Metals; MXenes; Noble metals; Oxygen; oxygen production; Palladium; Platinum; synergism; Synergistic effect

Developing highly active, stable, and conductive bifunctional oxygen reduction (ORR) and oxygen evolution (OER) catalysts is a key step for fuel cells and metal–air batteries. Herein, an effective idea for designing bifunctional catalysts is presented by regulating the surface electronic structures...