NOVEL TYPES OF TWO-DIMENSIONAL METAL CARBIDES AND THEIR APPLICATIONS: FIRST PRINCIPLES STUDIES

Doping chemically active metal species into inert 2D carbon materials, such as graphene, graphyne, and graphdiyne, is widely adopted to design new functional structures. However, the doping-induced configurations generally suffer from poor stability, highly disordered lattices, and low metal loading ratios, which would greatly limit their applications. Therefore, developing novel 2D metal-carbon crystals is of great interest for both fundamental study and real applications. This thesis proposes a generic self-organizing design strategy, with its essence lying in the lattice reconstruction of 2D porous monolayers driven by metal-carbon interactions. Following this strategy, two types of 2D metal carbides are theoretically designed. The family presents high stability and tunable electronic properties, indicating substantial potential for diverse applications. To substantiate this, the applications of designed 2D metal carbides in electrocatalysis (including carbon dioxide reduction reaction and oxygen reduction/evolution reaction) and spintronic devices (including spin filter and spin valve) are systematically studied.

Author dc:creator

• ZHANG YONGJIE

• Density Functional Theory
• 2D Spintronic Devices
• Single Atom Catalysis
• Metal Carbides
• Materials Design
• 2D Materials

Licence

• https://scholarbank.nus.edu.sg/bitstreams/984658ec-1eba-4338-a362-184491b73894/download