Abstract
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 language | English |
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Pages (from-to) | 11444-11451 |
Number of pages | 8 |
Journal | Journal of Materials Chemistry A |
Volume | 7 |
Issue number | 18 |
DOIs | |
Publication status | Published - 14 May 2019 |
ASJC Scopus subject areas
- Chemistry(all)
- Renewable Energy, Sustainability and the Environment
- Materials Science(all)