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CO2 activation on Cu-based Zr-decorated nanoparticles

机译：二氧化碳活化Zr-decorated可见光谱线纳米粒子

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摘要

Density functional theory (DFT) calculations have been applied to investigate the electronic and CO2 adsorption properties of 55-atom Cu-based nanoparticles (NPs) decorated with Zr atoms (Cu55-xZrx, x = 0-12). Our results revealed that the Zr atoms preferably reside on the surface of the Cu NPs generating sites that chemisorb and activate CO2 (linear to bent geometry and elongation of C=O bonds). Importantly, we demonstrate that while the CO2 formation of the activated state on the Cu NPs is endothermic, it becomes barrierless and exothermic on the Zr-decorated NPs. The CO2 activation and chemisorption was attributed to charge transferred from the NPs to the CO2 molecule. We identified the local-site d-band center and, interestingly, the ionization potential of the NP as descriptors correlating with the CO2 chemisorption. As a result, we demonstrate that one can tune the ionization potential of the NPs and, in turn the CO2 chemisorption energy, by varying the Zr content of the NPs. Additionally, we investigated the activity of CuZr NPs as catalysts for CO2 dissociation to CO and determined that Cu54Zr was a very efficient catalyst compared to Cu-55. Overall, this work highlights how surface decoration can change the electronic properties of the NPs and result in CO2 activation, which are important steps for designing catalysts that capture and convert CO2 to fuels and chemicals.
机译：密度泛函理论(DFT)计算应用于电子和调查二氧化碳的吸附性质55-atom铜元素纳米颗粒(NPs)装饰着锆原子(x =经历Cu55-xZrx)。Zr原子最好表面驻留用化学方法吸收和铜NPs生成网站二氧化碳(线性弯曲几何和激活伸长的C = O债券)。证明,而二氧化碳的形成激活状态的铜NPs是吸热的,成为barrierless和放热Zr-decorated NPs。化学吸收作用是由于电荷从NPs转移到二氧化碳分子。确定了本地站点d带中心,有趣的是,NP的电离势与二氧化碳相关的描述符化学吸收作用。一个可以调整NPs的电离势,将二氧化碳化学吸收作用能量NPs Zr含量不同。我们调查CuZr NPs的活动催化剂对CO和CO2分离确定Cu54Zr是非常有效的催化剂Cu-55相比。突显出表面装饰可以改变NPs的电子性质和结果二氧化碳活化,是重要的步骤设计一个二氧化碳捕获和转化的催化剂燃料和化学品。

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