h-MBenes (M/B = 1:1) as Promising Electrocatalysts for Nitrogen Reduction Reaction: A Theoretical Study
(2023) Chemistry of Materials — Vol. 35, n° 21, p. 9019-9028 (2023)
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- Authors
Wang, Junjie 
- Abstract
- MAB phases and their two-dimensional (2D) derivatives MBenes have attracted increasing attention in electrochemical catalysis because of their unique structures and inherent electronic properties. Since the first hexagonal MAB (h-MAB) phase Ti2InB2 and 2D TiB h-MBene were discovered in 2019, the family of h-MBenes shows a promising perspective in electrochemical applications. In this work, the electrochemical nitrogen reduction reaction (eNRR) properties of discovered h-MBenes are studied theoretically for the first time. A volcano-shaped relationship between the limiting potential (UL) and the adsorption energy of the **NNH group (ΔENNH) is established. Moreover, it is found that the catalytic activity can be engineered by the bimetallic alloying effect, which applies to both in-plane ordered h-M′2/3M″1/3B phases and h-MBs with a second transition metal alloyed. Remarkably, guided by the revealed volcano-shaped relationship, Rh-alloyed hexagonal 2D WB and NbB with UL as small as −0.34 and −0.56 V, respectively, are designed. Finally, the transition metal alloying is revealed to regulate the orbital energy redistribution, consequently adjusting the binding strength of N-containing intermediates with h-MBene surfaces to an appropriate range. This work unravels the promise of h-MBenes as eNRR catalysts and can shed light on the potential for h-MBenes in extensive electrochemical applications.
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Citations
Feng, S., Yao, Y., Charlier, J.-C., Rignanese, G.-M., & Wang, J. (2023). h-MBenes (M/B = 1:1) as Promising Electrocatalysts for Nitrogen Reduction Reaction: A Theoretical Study. Chemistry of Materials, 35(21), 9019-9028. https://doi.org/10.1021/acs.chemmater.3c01656 (Original work published 2023)