Unraveling the Performance Descriptors for Designing Single-Atom Catalysts on Defective MXenes for Exclusive Nitrate-To-Ammonia Electrocatalytic Upcycling.
Small
; 20(11): e2306311, 2024 Mar.
Article
en En
| MEDLINE
| ID: mdl-37936311
ABSTRACT
Electrocatalytic nitrate reduction reaction (NO3 RR) is a promising approach for converting nitrate into environmentally benign or even value-added products such as ammonia (NH3 ) using renewable electricity. However, the poor understanding of the catalytic mechanism on metal-based surface catalysts hinders the development of high-performance NO3 RR catalysts. In this study, the NO3 RR mechanism of single-atom catalysts (SACs) is systematically explored by constructing single transition metal atoms supported on MXene with oxygen vacancies (Ov -MXene) using density functional theory (DFT) calculations. The results indicate that Ag/Ov -MXene (for precious metal) and Cu/Ov -MXene (for non-precious metal) are highly efficient SACs for NO3 RR toward NH3 , with low limiting potentials of -0.24 and -0.34 V, respectively. Furthermore, these catalysts show excellent selectivity toward ammonia due to the high energy barriers associated to the formation of byproducts such as NO2 , NO, N2 O, and N2 on Ag/Ov -MXene and Cu/Ov -MXene, effectively suppressing the competitive hydrogen evolution reaction (HER). The findings not only offer new strategies for promoting NH3 production by MXene-based SACs electrocatalysts under ambient conditions but also provide insights for the development of next-generation NO3 RR electrocatalysts.
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Banco de datos:
MEDLINE
Idioma:
En
Revista:
Small
Asunto de la revista:
ENGENHARIA BIOMEDICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
China