M. V. Grishin, A. K. Gatin, S. Yu. Sarvadii, V. G. Slutskii, V. A. Kharitonov
{"title":"Quantum Chemical Simulation of Reactions Involved in Electrically Enhanced Reduction of Nickel and Copper Nanooxides with Carbon Monoxide","authors":"M. V. Grishin, A. K. Gatin, S. Yu. Sarvadii, V. G. Slutskii, V. A. Kharitonov","doi":"10.1134/S199079312470088X","DOIUrl":null,"url":null,"abstract":"<p>Quantum chemical calculations of the heats of reduction with carbon monoxide of the simplest electrically neutral or electrically charged oxides and oxides of nickel Ni<sub>2</sub>O<sub>2</sub> and Ni<sub>2</sub>O, as well as of copper oxides and oxides of Cu<sub>2</sub>O<sub>2</sub> and Cu<sub>2</sub>O, are performed. The heats of transformation of neutral or charged oxides and oxides of copper into active isomers with an O-radical are also calculated. Based on the calculation results, an explanation is proposed for the experimental results on the change in the rate of reduction of oxidized nickel and copper nanoparticles by carbon monoxide when an electric voltage is applied to them.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"18 5","pages":"1275 - 1278"},"PeriodicalIF":1.4000,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry B","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S199079312470088X","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Quantum chemical calculations of the heats of reduction with carbon monoxide of the simplest electrically neutral or electrically charged oxides and oxides of nickel Ni2O2 and Ni2O, as well as of copper oxides and oxides of Cu2O2 and Cu2O, are performed. The heats of transformation of neutral or charged oxides and oxides of copper into active isomers with an O-radical are also calculated. Based on the calculation results, an explanation is proposed for the experimental results on the change in the rate of reduction of oxidized nickel and copper nanoparticles by carbon monoxide when an electric voltage is applied to them.
期刊介绍:
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.