Scholarlink

<p>The development of efficient, stable, and cost-effective multifunctional electrocatalysts was crucial for water electrolysis. This study introduced MoGe₂P₂As₂, a novel two-dimensional monolayer material with Janus semiconductor properties, derived from atomic doping of MoGe<sub>2</sub>N<sub>4</sub>. Various single-atom doped configurations (TM@MoGe₂P₂As₂, where TM = Fe, Co, Ni, Cu, Ru, Rh, Ag) were synthesized. Using Density Functional Theory (DFT), we analyzed their structural integrity, electronic properties, and catalytic efficiencies for the Hydrogen Evolution Reaction (HER), Oxygen Evolution Reaction (OER), and Oxygen Reduction Reaction (ORR). Notably, Ru@MoGe₂P₂As₂ exhibited exceptional trifunctional electrocatalytic performance, with a Gibbs free energy for HER of -0.13&#xa0;eV (superior to platinum) and lower overpotentials for OER (0.12&#xa0;V) and ORR (0.23&#xa0;V). Its OER activity surpassed that of RuO<sub>2</sub>, and its ORR efficiency exceeded Pt (111). Furthermore, the application of volcano plots and the establishment of linear correlations between intermediate free energies validated ΔG<sub>OOH*</sub>-ΔG<sub>OH*</sub>&#xa0;and ΔG<sub>OH*</sub> as reliable descriptors for OER and ORR activities, respectively. Analysis of the d-band center theory and electronic structure provided deep insights into the underlying catalytic mechanisms. This research highlighted the potential of MoGe₂P₂As₂ based materials in designing next-generation multifunctional electrocatalysts, offering new perspectives for their practical applications.</p> Graphical abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Transition metal atoms anchored in the two-dimensional material MoGe2P2As2: an excellent electrocatalyst with multifunctionality

  • 期刊论文

  • 发表日期：

    2025年6月10日

查看全文
  • Na Zhang,
  • Wei Jiang,
  • Mi Shen

摘要

The development of efficient, stable, and cost-effective multifunctional electrocatalysts was crucial for water electrolysis. This study introduced MoGe₂P₂As₂, a novel two-dimensional monolayer material with Janus semiconductor properties, derived from atomic doping of MoGe2N4. Various single-atom doped configurations (TM@MoGe₂P₂As₂, where TM = Fe, Co, Ni, Cu, Ru, Rh, Ag) were synthesized. Using Density Functional Theory (DFT), we analyzed their structural integrity, electronic properties, and catalytic efficiencies for the Hydrogen Evolution Reaction (HER), Oxygen Evolution Reaction (OER), and Oxygen Reduction Reaction (ORR). Notably, Ru@MoGe₂P₂As₂ exhibited exceptional trifunctional electrocatalytic performance, with a Gibbs free energy for HER of -0.13 eV (superior to platinum) and lower overpotentials for OER (0.12 V) and ORR (0.23 V). Its OER activity surpassed that of RuO2, and its ORR efficiency exceeded Pt (111). Furthermore, the application of volcano plots and the establishment of linear correlations between intermediate free energies validated ΔGOOH*-ΔGOH* and ΔGOH* as reliable descriptors for OER and ORR activities, respectively. Analysis of the d-band center theory and electronic structure provided deep insights into the underlying catalytic mechanisms. This research highlighted the potential of MoGe₂P₂As₂ based materials in designing next-generation multifunctional electrocatalysts, offering new perspectives for their practical applications.

Graphical abstract