【摘 要】
：
为探索无机氧化物矿物质与锕系物种的界面作用和成键本质,设计优化了实验已知稳定的金红石(110)表面纳米团簇(SNCs).计算表明中性和弱酸性溶液中的sol模型比pH较小情况下的sa
【机 构】
：
黑龙江省环境催化与储能材料重点实验室,绥化学院食品与制药工程学院,黑龙江绥化152061
论文部分内容阅读
为探索无机氧化物矿物质与锕系物种的界面作用和成键本质,设计优化了实验已知稳定的金红石(110)表面纳米团簇(SNCs).计算表明中性和弱酸性溶液中的sol模型比pH较小情况下的sat模型吸附更有利,与实验观察到的提高溶液pH导致铀酰吸附速率降低的结果相一致.能量分解表明,界面吸附主要以轨道吸引作用为主,并伴有少量空间效应贡献.电子密度拓扑分析与吸附能数据给出配合物中相同的U—Osurf键强顺序,而红外光谱则显示出相反的U＝O键强顺序.电子结构分析表明,所有水合铀酰-SNCs复合物均具有相似分子轨道性质和能量排列顺序,但是HOMO-LUMO能隙和轨道能量有所差异.因此,sol_bt模式与水合铀酰离子成键作用最强,且吸附作用也最强.
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