Theoretical study of single transition metal atom modified MoP as a nitrogen reduction electrocatalyst

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Developing efficient electrocatalysts for nitrogen fixation is crucial for sustainable ammonia synthesis.
• Earth-abundant materials are highly desirable for cost-effective electrocatalytic applications.

Purpose of the Study:

• To investigate transition metal-modified MoP surfaces as potential electrocatalysts for nitrogen reduction reaction (NRR).
• To identify promising candidates for ammonia (NH3) synthesis and understand their reaction mechanisms.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Systematic investigation of single transition metal atoms (Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh, Pd) on MoP surfaces.
• Analysis of catalyst stability, N2 adsorption, and NRR pathways.

Main Results:

• Mn-MoP and V-MoP were identified as promising candidates.
• Mn-MoP demonstrated superior performance with a lower potential-limiting step (0.95 eV) compared to V-MoP (0.65 eV).
• Mn-MoP effectively suppressed hydrogen evolution reaction (HER) competition.

Conclusions:

• Mn-MoP is a highly effective electrocatalyst for nitrogen reduction reaction (NRR) and ammonia synthesis.
• Transition metal phosphides show potential for NRR applications.
• The findings provide guidance for experimental catalyst design.