CO2 adsorption by Li4⁢SiO4 has garnered significant attention for its potential in effectively capturing CO2. The slow diffusion-controlled reaction within the product layer is a key factor affecting CO2 adsorption. However, no research has been conducted to study the diffusion mechanism. Here, ionic diffusion was systematically comprehended through inert-marker experiments and first-principles calculations. An electron probe test clearly captures the movement of inert-marker Pt into the product layer, thus the outward transfer of O2− and Li+ ions is proposed to be the dominant diffusion mode. Density functional theory calculations also confirm the diffusion of O2− and Li+ with the former being the speed controlling step.

中文翻译：

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Li4SiO4 在 CO2 吸附中的离子扩散：惰性标志物实验和 DFT 计算


Li4SiO4 对 CO2 的吸附因其有效捕获 CO2 的潜力而受到广泛关注。产品层内的缓慢扩散控制反应是影响 CO2 吸附的关键因素。然而，尚未进行研究来研究扩散机制。在这里，离子扩散通过惰性标记实验和第一性原理计算被系统地理解。电子探针测试清楚地捕捉到惰性标记 Pt 进入产物层的运动，因此 O2− 和 Li+ 离子的向外转移被认为是主要的扩散模式。密度泛函理论计算也证实了 O2− 和 Li+ 的扩散，前者是速度控制步骤。