Regensburg 2019 – scientific programme

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DS: Fachverband Dünne Schichten

DS 3: Layer Properties: Electronic, Optical and Mechanical Properties

DS 3.4: Talk

Monday, April 1, 2019, 10:15–10:30, H39

Flexible anode materials - 2D transition metal carbides — •Dominik Legut¹, Hang Zhang², Zhongheng Fu², Ruifeng Zhang², Qianfan Zhang², Hongzhen Tian², Timoth C. Germann³, Yuanqui Guo², Shiyu Du⁴, and Joseph S. Francisco⁵ — ¹IT4Innovations, VSB-TU Ostrava, Ostrava, Czech Republic — ²School of Mat. Sci. and Eng., Beihang University, Beijing, China — ³Theor. Div., Los Alamos National Laboratory, USA — ⁴Eng. Lab. and Nucl. Ene. Mater., Chinese Acad. Sciences, Zhejiang 31520,China — ⁵Dep. of Chem., Purdue University , USA

MXenes exhibit outstanding properties and therefore been considered as promising electrode material candidates. Taking 2D transition metal carbides (TMCs) as representatives, we systematically explored several influencing factors, including transition metal species, layer thickness, functional group, and strain on their mechanical properties (e.g., stiffness) and their electrochemical properties (e.g., ionic mobility). Considering potential charge-transfer polarization, we employed a charged electrode model to simulate ionic mobility and found that ionic mobility has a unique dependence on the surface atomic configuration influenced by bond length, valence electron number, functional groups, and strain. Under multiaxial loadings, electrical conductivity, high ionic mobility, low equilibrium voltage with good stability, excellent flexibility, and high theoretical capacity indicate that the bare 2D TMCs have potential to be ideal flexible anode materials, whereas the surface functionalization degrades the transport mobility and increases the voltage due to bonding between the nonmetals and Li.