A theoretical study on molybdenum and sulfur co-doped graphene for electrocatalytic nitrogen reduction

Yanyang Qin, Shishi Zhang, Guoxin Gao, Shujiang Ding, Yaqiong Su (Corresponding author)

Research output: Contribution to journalArticleAcademicpeer-review

3 Citations (Scopus)
2 Downloads (Pure)


The electrocatalytic nitrogen reduction reaction (NRR) is a promising strategy to generate NH3 in mild condition. Herein, we designed four NRR single-atom catalysts to mimic the structures of FeMo-cofactor in nitrogenase, in which a Mo or Fe atom is anchored to sulfur doped graphene carbon nanosheets (Mo/Fe@S-gCNS). Density functional theory calculations were performed to investigate the stability of Mo/Fe@S-gCNS, as well as their NRR activity. The results suggest that Mo@S-gCNS coordinated with three S (Mo-S3) displays the best NRR catalytic activity among the four catalysts, and the NRR prefers to proceed through the enzymatic pathway with an overpotential as low as 0.24 V. The outstanding performance is mainly attribute to the appropriate coordination environment together with the intrinsic electronic structure of the embedded Mo atom. These findings contribute to designing the NRR single-atom catalysts and understanding the potential active sites of the FeMo-cofactor.

Original languageEnglish
Article number112048
Number of pages7
JournalMolecular Catalysis
Publication statusPublished - Jan 2022

Bibliographical note

Funding Information:
Y. Su Acknowledge the “Young Talent Support Plan” of Xi'an Jiaotong University and the Open Funds of State Key Laboratory of Physical Chemistry of Solid Surfaces (Xiamen University No. 202018 ). Supercomputing facilities were provided by Hefei Advanced Computing Center.


  • DFT
  • Graphene
  • Nitrogen reduction
  • Nitrogenase
  • Single-atom catalysts


Dive into the research topics of 'A theoretical study on molybdenum and sulfur co-doped graphene for electrocatalytic nitrogen reduction'. Together they form a unique fingerprint.

Cite this