Regulating the spin order of transition metal embedded-MXenes for boosting electrocatalytic nitrogen reduction to ammonia

Regulating the spin order of transition metal embedded-MXenes for boosting electrocatalytic nitrogen reduction to ammonia. Li, N., Wang, Z., Zhang, P., Li, X., Arramel, A., Sun, C., Zhou, X., & Zhao, X. Journal of Materials Chemistry A, 10(42):22760–22770, 2022.

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The mechanism of regulating the spin order of transition metal embedded-MXenes for boosting electrocatalytic nitrogen reduction to ammonia. , Electrocatalysis offers a promising alternative to tackle the high demand for the energy consuming and environmentally polluting Haber–Bosch process of industrial ammonia synthesis. Herein, using first-principles calculations based on density functional theory, we successfully predicted that Fe&Ni@Mo 2 CS 2 diatomic catalysts have excellent electrocatalytic nitrogen reduction reaction (eNRR) performance, with a limiting potential of only −0.48 V and outstanding dynamic stability. An efficient combination of Fe in high-spin and Ni in low-spin configuration was found to promote the activation of nitrogen triple bonds and the desorption of ammonia, respectively. The mechanism of activation of the nitrogen triple bond is explained in terms of the adsorption configuration and the charge and orbital ordering variation of the nitrogen molecules.

@article{liRegulatingSpinOrder2022,
	title = {Regulating the spin order of transition metal embedded-{MXenes} for boosting electrocatalytic nitrogen reduction to ammonia},
	volume = {10},
	issn = {2050-7488, 2050-7496},
	url = {https://xlink.rsc.org/?DOI=D2TA06151A},
	doi = {10.1039/D2TA06151A},
	abstract = {The mechanism of regulating the spin order of transition metal embedded-MXenes for boosting electrocatalytic nitrogen reduction to ammonia.
          , 
            
              Electrocatalysis offers a promising alternative to tackle the high demand for the energy consuming and environmentally polluting Haber–Bosch process of industrial ammonia synthesis. Herein, using first-principles calculations based on density functional theory, we successfully predicted that Fe\&Ni@Mo
              2
              CS
              2
              diatomic catalysts have excellent electrocatalytic nitrogen reduction reaction (eNRR) performance, with a limiting potential of only −0.48 V and outstanding dynamic stability. An efficient combination of Fe in high-spin and Ni in low-spin configuration was found to promote the activation of nitrogen triple bonds and the desorption of ammonia, respectively. The mechanism of activation of the nitrogen triple bond is explained in terms of the adsorption configuration and the charge and orbital ordering variation of the nitrogen molecules.},
	language = {en},
	number = {42},
	urldate = {2026-06-22},
	journal = {Journal of Materials Chemistry A},
	author = {Li, Neng and Wang, Zheng and Zhang, Peng and Li, Xin and Arramel, Arramel and Sun, Chenghua and Zhou, Xing and Zhao, Xiujian},
	year = {2022},
	pages = {22760--22770},
}

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