Nowadays, the search for efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the high atmospheric level of this greenhouse gas. Here, a novel system based on the use of surface-functionalized silicon quantum dots (sf-SiQDs) is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach, carbon dioxide trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). The chemical and electronic properties of the proposed SiQDs have been studied with a Density Functional Theory and Density Functional Tight-Binding (DFTB) approach along with a time-dependent model based on the DFTB framework. To the best of our knowledge, this is the first report that proposes and explores the potential application of a versatile and friendly device based on the use of sf-SiQDs for photochemically activated carbon dioxide fixation.

中文翻译：

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交流：光诱导的二氧化碳与表面官能化的硅量子点的结合

如今，寻找能够降低大气中高二氧化碳浓度的有效方法已成为一个非常活跃的研究领域。几种环境问题与这种温室气体的高大气水平密切相关。在这里，一种基于表面功能化硅量子点（SF）的新型系统-SiQDs）在理论上被建议用作结合二氧化碳的多功能装置。在这种方法中，二氧化碳捕获是通过封端分子和硅量子点（SiQD）之间的光诱导电荷再分布来调节的。已使用密度泛函理论和密度泛函紧密结合（DFTB）方法以及基于DFTB框架的时变模型研究了拟议的SiQD的化学和电子性质。据我们所知，这是第一份提出并探讨基于sf -SiQDs的多功能和友好设备在光化学活化二氧化碳固定中的潜在应用的报告。