Ion sieving in 2D membranes from first principles

A first-principles approach for calculating ion separation in solution through 2D membranes is proposed. Ionic energy profiles across the membrane are obtained first, where...本研究提出了一种通过二维膜（2D membranes）计算溶液中离子分离过程的第一性原理方法。首先获取了离子跨膜的能量分布，其中...