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采用密度泛函理论，探究Cu13团簇及其金属掺杂(Cu12Ag、Cu12Au)与非金属掺杂(Cu12B、Cu12C)团簇在CO2还原反应中的吸附与活化特性。研究发现：相较于纯Cu13团簇，金属掺杂Cu12Au团簇与非金属掺杂的Cu12B、Cu12C团簇显著增强了反应物的吸附能力，而Cu12Ag则表现出相反效果；金属元素(Ag、Au)与非金属元素(B、C)的引入能有效降低CO2还原反应的能垒，加速反应进程；Cu12C团簇更倾向于将CO2还原为CO，而Cu12Au团簇则更有利于HCOO*产物的生成。研究结果表明，在团簇催化剂的作用下，CO_2*中间体更容易转化为HCOO*，且掺杂元素的类型对CO2还原反应路径具有显著调控作用。
Abstract：In this study,density functional theory was employed to deeply explore the adsorption and activation characteristics of Cu13 clusters and their metal(Cu12Ag,Cu12Au) and non-metal(Cu12B,Cu12C) doped clusters in the CO2 reduction reaction.The research found that compared with the Cu13 cluster,Cu12Au and the non-metallic doped Cu13 cluster significantly enhanced the adsorption capacity of the reactants,while Cu12Ag exhibited the opposite effect.The introduction of metallic elements(Ag,Au) and non-metallic elements(B,C) effectively reduces the energy barrier of the CO2 reduction reaction and accelerates the reaction process.In particular,the Cu12C cluster is more inclined to reduce CO2 to CO,while the Cu12Au cluster is more conducive to the generation of HCOO*.In conclusion,under the action of cluster catalysts,CO_2* is more likely to be converted into HCOO*,and the type of doped elements has a significant impact on the CO2 reduction reaction pathway.
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基本信息:
DOI：10.20212/j.issn.1008-2441.2026.04.001
中图分类号:X701;O643.36
引用信息:
[1]刘红霞,李铁纯.金属掺杂(Ag、Au)和非金属掺杂(B、C)的Cu_(13)团簇上CO_2加氢还原研究[J].鞍山师范学院学报,2026,28(04):1-9.DOI:10.20212/j.issn.1008-2441.2026.04.001.
基金信息:
辽宁省科协科技创新智库项目（LNKX2025CY43）
2026-08-20
2026-08-20