文献类型：期刊文献

英文题名：Mechanisms of sodiation in anatase TiO2in terms of equilibrium thermodynamics and kinetics

作者：Tong, Zhongqiu Kang, Tianxing Wu, Jianming Yang, Rui Wu, Yan Lian, Ruqian Wang, Hui Tang, Yongbing Lee, Chun Sing

第一作者：Tong, Zhongqiu

通信作者：Lian, Ruqian

机构：[1] College of Materials and Metallurgical Engineering, Guizhou Institute of Technology, Guizhou, Guiyang, 550003, China; [2] Department of Chemistry, City University of Hong Kong, Hong Kong, Hong Kong; [3] Center of Super-Diamond and Advanced Films [COSDAF], City University of Hong Kong, Hong Kong, Hong Kong; [4] School of Physical Science and Technology, Hebei University, Baoding, 071002, China; [5] Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, China

第一机构：贵州理工学院材料与冶金工程学院

通信机构：School of Physical Science and Technology, Hebei University, Baoding, 071002, China

年份：2021

卷号：3

期号：16

起止页码：4702-4713

外文期刊名：Nanoscale Advances

收录：EI(收录号：20213310781883);Scopus(收录号：2-s2.0-85112583023)

语种：英文

外文关键词：Phase transitions - Thermodynamics - Anodes - Disintegration - Metal ions - Sodium compounds - Sodium-ion batteries - Crystal structure

摘要：Anatase TiO2is a promising anode material for sodium-ion batteries (SIBs). However, its sodium storage mechanisms in terms of crystal structure transformation during sodiation/de-sodiation processes are far from clear. Here, by analyzing the redox thermodynamics and kinetics under near-equilibrium states, we observe, for the first time, that upon Na-ion uptake, the anatase TiO2undergoes a phase transition and then an irreversible crystal structure disintegration. Additionally, unlike previous theoretical studies which investigate only the two end points of the sodiation process (i.e., TiO2and NaTiO2), we study the progressive crystal structure changes of anatase TiO2upon step-by-step Na-ion uptake (NaxTiO2,x= 0.0625, 0.125, 0.25, 0.5, 0.75, and 1) for the first time. It is found that the anatase TiO2goes through a thermodynamically unstable intermediate phase (Na0.25TiO2) before reaching crystalline NaTiO2, confirming the inevitable crystal structure disintegration during sodiation. These combined experimental and theoretical studies provide new insights into the sodium storage mechanisms of TiO2and are expected to provide useful information for further improving the performance of TiO2-based anodes for SIB applications. ? The Royal Society of Chemistry 2021.