Predicting two-dimensional pentagonal transition metal monophosphides for efficient electrocatalytic nitrogen reduction

Yiran Ying, Ke Fan, Xin Luo, Haitao Huang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

29 Citations (Scopus)


Electrocatalytic reduction of nitrogen (N2) to ammonia (NH3), as an alternative to traditional energy-consuming Haber-Bosch nitrogen fixation, is a fascinating yet challenging topic. Here, we design a novel group of materials - two-dimensional (2D) pentagonal transition metal phosphides (penta-MP, M = Ti, Zr, Hf) - and study their potential applications in the nitrogen reduction reaction (NRR). Penta-MP are predicted to be dynamically, thermally, and mechanically stable through density functional theory calculations and ab initio molecular dynamics simulations. Their quasi-planar structures and metallic properties facilitate strong N2 adsorption on the surface. The Gibbs free energy diagram suggests that the NRR on penta-MP prefers the distal reaction mechanism, with a low overpotential of 0.56 eV for penta-TiP, which is beneficial for efficient electrocatalytic NRR. Our findings open up a new avenue for designing novel 2D materials as well as electrocatalysts.

Original languageEnglish
Pages (from-to)11444-11451
Number of pages8
JournalJournal of Materials Chemistry A
Issue number18
Publication statusPublished - 14 May 2019

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

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