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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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Theoretical insights into graphenylene-based triple-atom catalysts for efficient nitrogen fixation
Zhili Yin1,2, Xingzi Fang3, Ziyang Liu3
1School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, China.
Physical Chemistry Chemical Physics : PCCP
|October 11, 2022
Summary
Electrochemical ammonia synthesis using graphenylene-based triple-atom catalysts shows promise. Mo3@GP catalysts exhibit excellent nitrogen reduction reaction performance with a low limiting potential, offering an efficient alternative for ammonia production.
Area of Science:
- Materials Science
- Catalysis
- Electrochemistry
Background:
- Ammonia synthesis via electrochemical nitrogen reduction reaction (NRR) is a promising alternative for sustainable NH3 production.
- The inert N≡N bond requires efficient catalysts that can operate under mild conditions.
Purpose of the Study:
- Investigate the potential of graphenylene-based triple-atom catalysts for NRR.
- Optimize catalyst configuration, assess thermal stability, selectivity, and activity, and elucidate the interaction mechanism.
Main Methods:
- First-principles calculations were employed to study graphenylene-based triple-atom catalysts.
- Catalyst performance was evaluated based on configuration, stability, selectivity (ΔG(N2) vs ΔG(H)), and activity (ΔG(*NNH) < 0.6 eV).
Main Results:
- Electron transfer between transition metal atoms and the graphenylene substrate enhances structural stability and catalytic activity.
- Mo3@GP demonstrated superior NRR performance with a low limiting potential of -0.39 V via a consecutive pathway.
- The high performance is attributed to the significant electron transfer from Mo3 atoms and the graphenylene substrate's electronic reservoir function.
Conclusions:
- Graphenylene-based triple-atom catalysts are effective for electrochemical ammonia synthesis.
- Mo3@GP emerges as a highly promising catalyst for NRR due to its unique electronic properties and structural stability.
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