Title:	N2 reduction to NH3 using 2D Materials
DNr:	NAISS 2024/22-1575
Project Type:	NAISS Small Compute
Principal Investigator:	Ali Hussain <shxah1@nottingham.edu.cn>
Affiliation:	Luleå tekniska universitet
Duration:	2024-12-01 – 2025-12-01
Classification:	10304
Keywords:

Abstract

The conversion of nitrogen (N₂) to ammonia (NH₃) will be investigated as a critical process for sustainable agriculture and energy applications. This study will focus on exploring the potential of two-dimensional (2D) materials and 2D polymers doped with transition metal (TM) atoms for the electrochemical nitrogen reduction reaction (NRR) using density functional theory (DFT) simulations. The adsorption and activation of N₂ molecules, along with subsequent protonation steps, will be analyzed to evaluate the catalytic efficiency of various TM-doped 2D systems. Key parameters such as Gibbs free energy changes for N₂ adsorption (ΔG(*N₂)), first-step hydrogenation (ΔG(*N₂-*NNH)), and final ammonia formation (ΔG(*NH₂-*NH₃)) will be calculated to determine the viability of the systems for NRR. Electronic properties, including charge transfer, density of states (DOS), and natural bond orbital (NBO) analysis, will be employed to elucidate the role of TM doping in enhancing catalytic activity. Frontier orbital analysis and electron density difference mapping will be used to investigate the activation mechanisms and N₂ binding dynamics. This study aims to provide future insights into designing advanced 2D catalysts for efficient and sustainable ammonia synthesis