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Rational design of bimetallic MXene solid solution with High-Performance electrocatalytic N2 reduction.

Qiao-Jun Fang1, Wei Zhang1, Xian-Jie Zhang1

  • 1Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China.

Journal of Colloid and Interface Science
|February 25, 2023
PubMed
Summary

We identified MoW(3Mo) as a highly stable and selective catalyst for electrocatalytic nitrogen reduction (eNRR), offering a green ammonia synthesis pathway. This bimetallic MXene outperforms single-metal catalysts, paving the way for efficient ammonia production.

Keywords:
Density functional theory calculationMXene solid solutionMonte Carlo simulationN(2) Reduction

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Electrocatalytic nitrogen reduction (eNRR) offers a sustainable route for ammonia (NH3) synthesis.
  • Developing efficient and selective catalysts is crucial for advancing eNRR technology.

Purpose of the Study:

  • To systematically investigate bimetallic MXene solid solutions for electrocatalytic nitrogen reduction.
  • To identify promising catalysts with high stability, selectivity, and activity for eNRR.

Main Methods:

  • Utilized first-principles Density Functional Theory (DFT) calculations.
  • Employed Monte Carlo (MC) simulations to analyze 24 types of equal-ratio bimetallic MXene solid solutions (88 catalysts).
  • Evaluated catalytic performance, focusing on selectivity against the hydrogen evolution reaction (HER).

Main Results:

  • MoW(3Mo) exhibited superior stability, selectivity (93.8% vs HER), and activity (U_L = -0.26 V).
  • Bimetallic MXene's enhanced performance is linked to unique electronic structures (d-band center, charge).
  • Aqueous solvent conditions promote eNRR thermodynamically but can increase kinetic barriers for proton migration.

Conclusions:

  • The bimetallic MXene solid solution MoW(3Mo) demonstrates excellent catalytic performance for eNRR.
  • This finding highlights the potential of tailored bimetallic MXenes for green ammonia synthesis.
  • Computational screening provides an effective strategy for discovering novel eNRR catalysts.