论文标题
Ag电极表面上CO $ _2 $的新吸附位点的理论证据
Theoretical evidence for new adsorption sites of CO$_2$ on the Ag electrode surface
论文作者
论文摘要
如今，CO $ _2 $的电化学减少被认为是解决全球变暖问题的有效方法。研究该机制的主要挑战是确定CO $ _2 $的吸附状态，因为复杂的金属表面通常会导致许多不同的吸附位点。根据密度功能理论（DFT）计算，我们对AG电极表面上的CO $ _2 $的吸附进行了理论研究。结果表明，CO $ _2 $的吸附群体对吸附位点极为敏感。重要的是，我们发现可取的吸附位置是露台位点，而不是先前报道的步骤位点。在（211）>（110）>（111）>（100）的顺序中发现吸附群体。随后，吸附特性与D波段理论以及Ag表面和CO $ _2 $之间的电荷转移相关。
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since complicated metal surfaces often result in many different adsorption sites. Based on the density functional theory (DFT) calculations, we performed a theoretical study on the adsorption of CO$_2$ on the Ag electrode surface. The results show that the adsorption populations of CO$_2$ are extremely sensitive to the adsorption sites. Importantly, we found that the preferable adsorption positions are the terrace sites, rather than the previous reported step sites. The adsorption populations were found with the order of (211) > (110) > (111) > (100). Subsequently, the adsorption characteristics were correlated with the d-band theory and the charge transfers between Ag surfaces and CO$_2$.
