Quantum Chemical Simulation of Reactions Involved in Electrically Enhanced Reduction of Nickel and Copper Nanooxides with Carbon Monoxide

IF 1.4 4区 化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Russian Journal of Physical Chemistry B Pub Date : 2024-12-11 DOI:10.1134/S199079312470088X
M. V. Grishin, A. K. Gatin, S. Yu. Sarvadii, V. G. Slutskii, V. A. Kharitonov
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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.

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用一氧化碳电增强还原镍和铜纳米氧化物反应的量子化学模拟
对最简单的电中性或带电氧化物、镍Ni2O2和Ni2O的氧化物以及铜的氧化物、Cu2O2和Cu2O的氧化物进行了用一氧化碳还原的热的量子化学计算。还计算了中性或带电氧化物和铜的氧化物转化为带有o自由基的活性异构体的热。根据计算结果,对施加电压时氧化镍和铜纳米粒子被一氧化碳还原速率变化的实验结果进行了解释。
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来源期刊
Russian Journal of Physical Chemistry B
Russian Journal of Physical Chemistry B 化学-物理:原子、分子和化学物理
CiteScore
2.20
自引率
71.40%
发文量
106
审稿时长
4-8 weeks
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.
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