利用一个完全固定的传输框架来预测MXenes与混合终端的可解释的形成能量

Zihao Song1, Xiaobin Niu1, Haiyuan Chen1

  • 1School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu 611731, China. hychen@uestc.edu.cn.

概括

我们开发了一个新的框架来预测具有混合表面的稳定MXenes,加速发现用于储能和催化材料的材料. 这种方法有效地选了数百万个结构,识别了像FO,FCl,FBr,FS和FSe这样的有前途的候选者.

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