National Natural Science Foundation of China [12275125]; Science and Technology Innovation Program of Hunan Province [2021RC3105]; Natural Science Foundation of Hunan Province [2021JJ20038]
机构署名：
本校为第一且通讯机构
院系归属：
核科学技术学院
数理学院
摘要：
First‐principles calculations show that black phosphorene (BP) exhibits strong adsorption with uranium and thorium atoms even when the temperature reaches 500 and 673 K. The strong adsorption is stabilized by the p‐d coupling between the phosphorus and actinide atoms. BP is an ideal adsorption and separation material for actinides with promising potential applications such as uranium extraction from seawater. Abstract Density functional theory (DFT) calculations were carried out in this work to systematically investigate the adsorption prope...
