ИСТИНА

Adsorbed azide anion (N3-) on Pt electrode surface during the electrochemical oxidation of ammonia in alkaline media was evident from surface enhanced Raman spectroscopic studies. It was also speculated that recombination of NH3 and N2H4,ads (and maybe other N2Hx (x = 2–4) species) lead to the formation of azide anion. The azide anion formation mechanism is still unclear and not studied in detail. In the present work, we examined possible pathways for azide ion formation on Pt(100) surface at moderate surface potentials (from +0.3 V up to +0.6 V vs. RHE) using first-principles density functional theory/molecular dynamics study and a detailed atomistic mechanism of azide anion formation and its consequent evaluation during the electrochemical oxidation of ammonia on Pt(100) electrode in alkaline solution is provided.