Mechanistic Study of the Production of NO_x Gases from the Reaction of Copper with Nitric Acid

Abstract

Copper dissolution in nitric acid is a historic reaction playing a central role in many industrial processes, particularly for metal recovery from the electronics to nuclear industries. The mechanism through which this process occurs is debated. In order to better understand this process, quantum chemical calculations were performed to elucidate the key steps in the mechanism of copper dissolution in nitric acid. We combine both Kohn–Sham density functional theory and ab initio molecular dynamics simulations to understand the mechanism of the formation of the key products: NO2, HNO2, and NO. Our calculations suggest that the mechanisms of formation of NO2, HNO2, and NO are interconnected.

Influences of Etchants on Etched Surfaces of High-Strength and High Conductivity Cu Alloy of Different Processing States

“…In the aqua regia, the main substance that reacts with Cu is the concentrated nitric acid and Clis easy to form complexes with Cu 2+ , which decreases the reduction potential of Cu and accelerates the reaction. The reaction equation is as follows [26]:…”

Influence of Etchants on Etched Surfaces of High-Strength and High-Conductivity Cu Alloy of Different Processing States

“…In aqua regia, the main substance that reacts with Cu is concentrated nitric acid, and Cl − easily forms complexes with Cu 2+ , which decreases the reduction potential of Cu and accelerates the reaction. The reaction equation is as follows [26]:…”

Molecular reaction and dynamic mechanism of iodate reduction to molecular iodine by nitrogen(iii) in aqueous solution

“…30 DFT and composite solvation model methods combined with a conductor-like polarizable continuum model were designed to calculate the solvation energy and thermodynamic cycles, giving p K a values at different levels ranging from −9.4 to −15.6 and showing H 2 ONO + as a strong acid. 31,32 However, the conditions in those previous studies were very different from the case of solutions at high temperatures and high nitric acid concentrations. Studies on the specific reaction pathways of iodate reduction by nitrogen( iii ) and the basic physical and thermodynamic properties using AIMD methods remain lacking.…”