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Light Driven Mechanism of Carbon Dioxide Reduction Reaction to Carbon Monoxide on Gold Nanoparticles: A Theoretical Prediction
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-01-21 , DOI: 10.1021/acs.jpclett.0c03694 Xia-Guang Zhang 1 , Lei Zhang 2 , Shishi Feng 3 , Haimei Qin 3 , De-Yin Wu 3 , Yi Zhao 3
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-01-21 , DOI: 10.1021/acs.jpclett.0c03694 Xia-Guang Zhang 1 , Lei Zhang 2 , Shishi Feng 3 , Haimei Qin 3 , De-Yin Wu 3 , Yi Zhao 3
Affiliation
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Insightful understanding of the light driven CO2 reduction reaction (CO2RR) mechanism on gold nanoparticles is one of the important issues in the plasmon mediated photocatalytic study. Herein, time-dependent density functional theory and reduced two-state model are adopted to investigate the photoinduced charge transfer in interfaces. According to the excitation energy and orbital coupling, the light driven mechanism of CO2RR on gold nanoparticles can be described as follows: the light induces electron excitation and then transfers to the physisorbed CO2, and CO2 can relax to a bent structure adsorbed on gold nanoparticles, and the adsorbed C–O bonds are dissociated finally. Moreover, our calculated results demonstrate that the s, p, and d electron excitations of gold nanoparticles are the major contribution for the CO2 adsorption and the C–O dissociation process, respectively. This work would promote the understanding of the light driven electron transfer and photocatalytic CO2RR on the noble metal.
中文翻译：
金纳米粒子上二氧化碳还原反应为一氧化碳的光驱动机理：理论预测
对金纳米颗粒上光驱动的CO 2还原反应（CO 2 RR）机理的深刻理解是等离激元介导的光催化研究的重要问题之一。在本文中，采用时变密度泛函理论和简化的二态模型来研究界面中的光诱导电荷转移。根据激发能和轨道耦合，可将CO 2 RR在金纳米颗粒上的光驱动机理描述如下：光诱导电子激发，然后转移到物理吸附的CO 2和CO 2上。可以松弛到吸附在金纳米颗粒上的弯曲结构，吸附的C-O键最终解离。此外，我们的计算结果表明，金纳米颗粒的s，p和d电子激发分别是CO 2吸附和C–O离解过程的主要贡献。这项工作将促进对贵金属上光驱动电子转移和光催化CO 2 RR的理解。
更新日期：2021-02-04
中文翻译：
金纳米粒子上二氧化碳还原反应为一氧化碳的光驱动机理：理论预测
对金纳米颗粒上光驱动的CO 2还原反应（CO 2 RR）机理的深刻理解是等离激元介导的光催化研究的重要问题之一。在本文中，采用时变密度泛函理论和简化的二态模型来研究界面中的光诱导电荷转移。根据激发能和轨道耦合，可将CO 2 RR在金纳米颗粒上的光驱动机理描述如下：光诱导电子激发，然后转移到物理吸附的CO 2和CO 2上。可以松弛到吸附在金纳米颗粒上的弯曲结构，吸附的C-O键最终解离。此外，我们的计算结果表明，金纳米颗粒的s，p和d电子激发分别是CO 2吸附和C–O离解过程的主要贡献。这项工作将促进对贵金属上光驱动电子转移和光催化CO 2 RR的理解。
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