Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-Mo$_{\textrm{2}}$ CS$_{\textrm{2}}$ –MXene: the synergistic effect of single-atom Fe and heteroatom. Li, N., Liu, B., Zhang, Z., Feng, Y., Wang, Z., Arramel, A., Zhou, X., & Li, X. Materials Horizons, 12(9):2945–2956, 2025. ![Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-Mo$_{\textrm{2}}$ CS$_{\textrm{2}}$ –MXene: the synergistic effect of single-atom Fe and heteroatom [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex The synergistic effect of a single atom of Fe and heteroatom in X-doped Mo 2 CS 2 –MXene (X = B, N, O, F, P and Se) in enhancing the electrocatalytic reduction of nitrogen to ammonia. , Conversion of nitrogen (N 2 ) to ammonia (NH 3 ) is a significant process that occurs in environment and in the field of chemistry, but the traditional NH 3 synthesis method requires high energy and pollutes the environment. In this work, the charge, orbital and spin order of the single-atom Fe loaded on heteroatom (X) doped-Mo 2 CS 2 (X = B, N, O, F, P and Se) and its synergistic effect on electrochemical nitrogen reduction reaction (eNRR) were investigated using well-defined density functional theory (DFT) calculations. Results revealed that the X-element modified the charge loss capability of Fe atoms and thereby introduced a net spin through heteroatom doping, resulting in the magnetic moment modulation of Fe. Upon incorporating N 2 molecule vertically into Fe@P-doped-Mo 2 CS 2 , the strongest eNRR performance and activation ability for the NN were achieved. This was due to the 1π u antibonding orbitals being filled with extra charges from Fe atoms and the σ 2s bonding orbitals experiencing a splitting phenomenon as a result of net spin injection from P atoms. Thus, this work provides rational design principles for the development of non-noble metal eNRR electrocatalysts by ingeniously manipulating their spin order and local environments.
@article{liUnveilingElectrochemicalNitrogen2025,
title = {Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-{Mo}$_{\textrm{2}}$ {CS}$_{\textrm{2}}$ –{MXene}: the synergistic effect of single-atom {Fe} and heteroatom},
volume = {12},
issn = {2051-6347, 2051-6355},
shorttitle = {Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-{Mo}$_{\textrm{2}}$ {CS}$_{\textrm{2}}$ –{MXene}},
url = {https://xlink.rsc.org/?DOI=D4MH01568A},
doi = {10.1039/D4MH01568A},
abstract = {The synergistic effect of a single atom of Fe and heteroatom in X-doped Mo
2
CS
2
–MXene (X = B, N, O, F, P and Se) in enhancing the electrocatalytic reduction of nitrogen to ammonia.
,
Conversion of nitrogen (N
2
) to ammonia (NH
3
) is a significant process that occurs in environment and in the field of chemistry, but the traditional NH
3
synthesis method requires high energy and pollutes the environment. In this work, the charge, orbital and spin order of the single-atom Fe loaded on heteroatom (X) doped-Mo
2
CS
2
(X = B, N, O, F, P and Se) and its synergistic effect on electrochemical nitrogen reduction reaction (eNRR) were investigated using well-defined density functional theory (DFT) calculations. Results revealed that the X-element modified the charge loss capability of Fe atoms and thereby introduced a net spin through heteroatom doping, resulting in the magnetic moment modulation of Fe. Upon incorporating N
2
molecule vertically into Fe@P-doped-Mo
2
CS
2
, the strongest eNRR performance and activation ability for the NN were achieved. This was due to the 1π
u
antibonding orbitals being filled with extra charges from Fe atoms and the
σ
2s
bonding orbitals experiencing a splitting phenomenon as a result of net spin injection from P atoms. Thus, this work provides rational design principles for the development of non-noble metal eNRR electrocatalysts by ingeniously manipulating their spin order and local environments.},
language = {en},
number = {9},
urldate = {2026-06-22},
journal = {Materials Horizons},
author = {Li, Neng and Liu, Bin and Zhang, Zhongyong and Feng, Yucheng and Wang, Zheng and Arramel, Arramel and Zhou, Xing and Li, Xin},
year = {2025},
pages = {2945--2956},
}
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In this work, the charge, orbital and spin order of the single-atom Fe loaded on heteroatom (X) doped-Mo 2 CS 2 (X = B, N, O, F, P and Se) and its synergistic effect on electrochemical nitrogen reduction reaction (eNRR) were investigated using well-defined density functional theory (DFT) calculations. Results revealed that the X-element modified the charge loss capability of Fe atoms and thereby introduced a net spin through heteroatom doping, resulting in the magnetic moment modulation of Fe. Upon incorporating N 2 molecule vertically into Fe@P-doped-Mo 2 CS 2 , the strongest eNRR performance and activation ability for the NN were achieved. This was due to the 1π u antibonding orbitals being filled with extra charges from Fe atoms and the σ 2s bonding orbitals experiencing a splitting phenomenon as a result of net spin injection from P atoms. Thus, this work provides rational design principles for the development of non-noble metal eNRR electrocatalysts by ingeniously manipulating their spin order and local environments.","language":"en","number":"9","urldate":"2026-06-22","journal":"Materials Horizons","author":[{"propositions":[],"lastnames":["Li"],"firstnames":["Neng"],"suffixes":[]},{"propositions":[],"lastnames":["Liu"],"firstnames":["Bin"],"suffixes":[]},{"propositions":[],"lastnames":["Zhang"],"firstnames":["Zhongyong"],"suffixes":[]},{"propositions":[],"lastnames":["Feng"],"firstnames":["Yucheng"],"suffixes":[]},{"propositions":[],"lastnames":["Wang"],"firstnames":["Zheng"],"suffixes":[]},{"propositions":[],"lastnames":["Arramel"],"firstnames":["Arramel"],"suffixes":[]},{"propositions":[],"lastnames":["Zhou"],"firstnames":["Xing"],"suffixes":[]},{"propositions":[],"lastnames":["Li"],"firstnames":["Xin"],"suffixes":[]}],"year":"2025","pages":"2945–2956","bibtex":"@article{liUnveilingElectrochemicalNitrogen2025,\n\ttitle = {Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-{Mo}$_{\\textrm{2}}$ {CS}$_{\\textrm{2}}$ –{MXene}: the synergistic effect of single-atom {Fe} and heteroatom},\n\tvolume = {12},\n\tissn = {2051-6347, 2051-6355},\n\tshorttitle = {Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-{Mo}$_{\\textrm{2}}$ {CS}$_{\\textrm{2}}$ –{MXene}},\n\turl = {https://xlink.rsc.org/?DOI=D4MH01568A},\n\tdoi = {10.1039/D4MH01568A},\n\tabstract = {The synergistic effect of a single atom of Fe and heteroatom in X-doped Mo\n 2\n CS\n 2\n –MXene (X = B, N, O, F, P and Se) in enhancing the electrocatalytic reduction of nitrogen to ammonia.\n \n , \n \n Conversion of nitrogen (N\n 2\n ) to ammonia (NH\n 3\n ) is a significant process that occurs in environment and in the field of chemistry, but the traditional NH\n 3\n synthesis method requires high energy and pollutes the environment. In this work, the charge, orbital and spin order of the single-atom Fe loaded on heteroatom (X) doped-Mo\n 2\n CS\n 2\n (X = B, N, O, F, P and Se) and its synergistic effect on electrochemical nitrogen reduction reaction (eNRR) were investigated using well-defined density functional theory (DFT) calculations. Results revealed that the X-element modified the charge loss capability of Fe atoms and thereby introduced a net spin through heteroatom doping, resulting in the magnetic moment modulation of Fe. Upon incorporating N\n 2\n molecule vertically into Fe@P-doped-Mo\n 2\n CS\n 2\n , the strongest eNRR performance and activation ability for the NN were achieved. This was due to the 1π\n u\n antibonding orbitals being filled with extra charges from Fe atoms and the\n σ\n 2s\n bonding orbitals experiencing a splitting phenomenon as a result of net spin injection from P atoms. 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