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首页> 外文期刊>Catalysis science & technology >Silicon-doped graphene edges: an efficient metal-free catalyst for the reduction of CO2 into methanol and ethanol
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Silicon-doped graphene edges: an efficient metal-free catalyst for the reduction of CO2 into methanol and ethanol

机译：公司长期石墨烯边缘:一个有效的不含金属的催化剂对二氧化碳的减少甲醇和乙醇

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Inspired by a recent study (Nature Catalysis, 2019, 2, 46-54) in which silicon nanosheets decorated with palladium clusters have shown an excellent CO2 reduction activity with the Si atom acting as the catalytic active site, we for the first time identify a metal-free Si-based material for the CO2 reduction reaction (CRR). In experiments, Si atom doped graphene edges (Si@G) have already been realised, and during the preparation of Si@G, Si chain doped graphene edges (Si chain@G) have also been observed with a high percentage (ACS Nano, 2016, 10, 142-149). Due to the "acceptance and back-donation" of electrons between the Si dopant and CO2 molecule, CO2 can be well captured and activated on Si, and in the subsequent reduction process, the formation of CH3OH at the single Si doped armchair edge has the highest activity with a limiting potential of -0.49 V. Since multiple Si active sites are located at the Si chain doped graphene edge, the formation of C-2 products, including CH3CH2OH and C2H4, has great probability. DFT calculations have shown that at Si chain@G, the formation of C2H5OH is energetically favourable as compared to C2H4, with a limiting potential of only -0.60 V, which is lower than those of other reported Cu-based materials (such as -1.0 V on the Cu (100) surface). However, the generation of CO and HCOOH has a lower selectivity because of the strong binding strength with the Si atom, making the product desorption difficult. Because of the strong interaction, low limiting potentials and high selectivity, Si@G can be a promising metal-free catalyst to achieve the reduction of CO2, which paves a new way for advancing CO2 conversion.
机译：灵感来自最近的一项研究(自然催化,2019、2、硅nanosheets 46 - 54岁)装饰着钯集群显示一个优秀的二氧化碳减少活动与Si原子作为催化活性部位,我们的第一次识别的非金属Si-based材料的二氧化碳还原反应(CRR)。实验中,硅原子掺杂石墨烯边缘(Si@G)已经意识到,在吗制备Si@G,如果链掺杂石墨烯边(Si chain@G)也被观察到高百分比(ACS Nano, 2016, 142 - 149)。由于“验收和back-donation”电子之间的硅掺杂剂和二氧化碳分子,二氧化碳可以捕获和激活在Si,和在随后的还原过程,形成CH3OH的单掺硅扶手椅边活动与最高限制-0.49 V的潜力。活动地点位于Si连锁掺杂石墨烯边缘,c - 2产品的形成,包括酒精和C2H4,已经好了概率。如果chain@G, C2H5OH的形成积极有利的C2H4相比,限制可能只有-0.60 V,这低于其他报道铜材料(如铜-1.0 V (100)表面)。选择性较低,因为坚强粘结强度与硅原子,使产品解吸困难。强相互作用、低限制和潜力高选择性、Si@G可以有前途的不含金属的催化剂来实现的二氧化碳,为推进二氧化碳的新方法转换。

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