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• W3102593531 endingPage "16842" @default.
• W3102593531 startingPage "16833" @default.
• W3102593531 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." @default.
• W3102593531 created "2020-11-23" @default.
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• W3102593531 date "2020-11-17" @default.
• W3102593531 modified "2023-09-24" @default.
• W3102593531 title "Mechanistic Study of the Production of NO_<i>x</i> Gases from the Reaction of Copper with Nitric Acid" @default.
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• W3102593531 doi "https://doi.org/10.1021/acs.inorgchem.0c00607" @default.
• W3102593531 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33202122" @default.
• W3102593531 hasPublicationYear "2020" @default.
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