Herein electrolytic reduction of CO₂ on transition metal decorated graphene quantum dot (M@GQD) has been investigated by using first-principles calculations. Comparative study of geometrical properties and charge distribution of CO₂ adsorbed M@GQD revealed that while GQD is unable to activate CO₂, the transition metal decorated sites of M@GQD are available for CO₂ adsorption, activation and dissociation. Charge distribution and molecular orbital analysis indicate that metal centre on GQD act as a Lewis base and the overall activation process is guided by the transfer of electron density from the corresponding metal centre to the π* orbital of CO₂. The extent of CO₂ activation is also analysed by the projected density of states (PDOS) which demonstrates that among the transition metal series Ti sites are available for CO₂ activation and dissociation while activation does not occur involving Cu and Zn, due to their poor adsorption energy and lowest coupling of valence band state with the GQD. Overall transition metal decorated GQD opens up unlimited possibilities for designing new and highly selective and efficient catalysts for electrolytic CO₂ reduction.

在此，已经通过使用第一性原理计算研究了CO ₂在过渡金属装饰的石墨烯量子点（M@GQD）上的电解还原。对吸附CO _{2 的}M@GQD几何性质和电荷分布的比较研究表明，虽然GQD 不能激活CO ₂，但M@GQD 的过渡金属修饰位点可用于CO ₂吸附、活化和解离。电荷分布和分子轨道分析表明，GQD 上的金属中心充当路易斯碱，整个活化过程由电子密度从相应的金属中心转移到 CO ₂的 π* 轨道引导。CO ₂的范围还通过投影态密度 (PDOS) 分析活化，这表明在过渡金属系列中 Ti 位点可用于 CO ₂活化和解离，而活化不会发生涉及 Cu 和 Zn，因为它们的吸附能差和最低耦合与 GQD 的价带态。整体过渡金属装饰的 GQD 为设计用于电解 CO ₂还原的新型高选择性和高效催化剂开辟了无限可能。