Determination of the accurate crystal structure of Na2ZrO3 and its conversion to Na2CO3 upon CO2 uptake

The aim of the proposal is to study the crystal structure of Na2ZrO3, which is one of the key solid-state materials for CO2 capture. Laboratory experiments have established a correlation between improved CO2 uptake and heating rates during synthesis. The experiment will enable characterisation of the structural differences between these samples, likely to be differing Na+ content, using neutron powder diffraction. This will involve room temperature data collected on a range of synthesised samples but also in-situ monitoring of structural changes as these samples are exposed to CO2 at elevated temperatures. This will enable valuable correlations between composition and structure of Na2ZrO3 and its CO2 capture performance to be established.本研究提案旨在研究锆酸钠（Na₂ZrO₃）的晶体结构，该材料是二氧化碳（CO₂）捕集的关键固态材料之一。前期实验室实验已证实，合成过程中的升温速率与二氧化碳吸附量提升之间存在显著相关性。本实验将采用中子粉末衍射技术，对这些样品间的结构差异（推测为钠离子（Na⁺）含量差异）进行表征。实验将涵盖多组合成样品的室温衍射数据采集，同时还将在高温环境下对样品暴露于二氧化碳时的结构变化进行原位监测。此举将得以明确锆酸钠（Na₂ZrO₃）的组分、结构与其二氧化碳捕集性能之间的重要关联。