Lithiophilicity chemistry of heteroatom-doped carbon to guide uniform lithium nucleation in lithium metal anodes

Science Advances
Xiang ChenQiang Zhang

Abstract

The uncontrollable growth of lithium (Li) dendrites seriously impedes practical applications of Li metal batteries. Various lithiophilic conductive frameworks, especially carbon hosts, are used to guide uniform Li nucleation and thus deliver a dendrite-free composite anode. However, the lithiophilic nature of these carbon hosts is poorly understood. Herein, the lithiophilicity chemistry of heteroatom-doped carbon is investigated through both first principles calculations and experimental verifications to guide uniform Li nucleation. The electronegativity, local dipole, and charge transfer are proposed to reveal the lithiophilicity of doping sites. Li bond chemistry further deepens the understanding of lithiophilicity. The O-doped and O/B-co-doped carbons exhibit the best lithiophilicity among single-doped and co-doped carbons, respectively. The excellent lithiophilicity achieved by O-doping carbon is further validated by Li nucleation overpotential measurement. This work uncovers the lithiophilicity chemistry of heteroatom-doped carbons and affords a mechanistic guidance to Li metal anode frameworks for safe rechargeable batteries.

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Citations

Feb 13, 2020·Physical Chemistry Chemical Physics : PCCP·Florentino López-UríasEmilio Muñoz-Sandoval
Mar 12, 2020·Angewandte Chemie·Xiao-Ru ChenQiang Zhang
May 28, 2020·Nanoscale·Jooyoung JeongJinwoo Lee
Sep 18, 2020·Chemical Society Reviews·Wei LiuDavid Mitlin
Aug 7, 2019·Chemical Communications : Chem Comm·Na ZhangHéctor D Abruña
Mar 18, 2020·Science Advances·Huadong YuanXiong Wen David Lou
Sep 25, 2020·Advanced Materials·Sunwoo ParkYoung Soo Yun
Jan 13, 2021·Advanced Materials·Xiao-Ru ChenQiang Zhang
Jan 23, 2021·Angewandte Chemie·Yongjin FangXiong Wen David Lou
Jun 4, 2021·Nano Letters·Jinqiu ZhouChenglin Yan
Jul 31, 2021·Journal of Colloid and Interface Science·Zhicong NiShigang Sun
Nov 2, 2019·ACS Applied Materials & Interfaces·Yun ZhaoJianhua Yan

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Methods Mentioned

BETA
transmission electron microscopy
nuclear magnetic resonance
NMR

Software Mentioned

Vienna Ab initio Simulation package
Gaussian
Visualization for Electronic and Structural Analysis

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