Machine learning for data-driven design of high-safety lithium metal anode.

Journal: STAR protocols
PMID: 38198281

Abstract

Here, we present a protocol for developing an inorganic-organic hybrid interphase layer using the self-assembled monolayers technique to enhance the surface of the lithium metal anode. We describe steps for extracting organic molecules from open-sourced databases and calculating their microscopic properties. We then detail procedures for developing a machine learning model for predicting the ionic diffusion barrier and preparing the inputs for prediction. This protocol enables a cost-effective workflow to identify promising self-assembled monolayers with exceptional performance. For complete details on the use and execution of this protocol, please refer to Zhang et al. (2023)..

Authors

  • Qi Zhang
    Department of Gastroenterology, The Affiliated Hospital of Qingdao University, Qingdao, China.
  • Junlin Dong
    University of Chinese Academy of Sciences, Beijing 100049, China.
  • Chuan Zhou
    Department of Radiology, The University of Michigan, Ann Arbor, MI, 48109, USA.
  • Dantong Zhang
    Multiscale Crystal Materials Research Center, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.
  • Shuguang Yuan
    Research Center for Computer-Aided Drug Discovery, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China; AlphaMol Science Ltd, CH-4123 Allschwil, Switzerland; Institute of Chemical Science and Engineering (ISIC), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland. Electronic address: shuguang.yuan@gmail.com.
  • Denis Kramer
    Engineering Sciences, University of Southampton, SO17 1BJ Southampton, UK; Helmut-Schmidt-University, University of the Armed Forces, 22043 Hamburg, Germany.
  • Dongfeng Xue
    Multiscale Crystal Materials Research Center, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China. Electronic address: df.xue@siat.ac.cn.
  • Chao Peng
    Bioengineering College of Chongqing University, Chongqing University Central Hospital (Chongqing Emergency Medical Center), Chongqing, China.

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