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TMB12: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications by Feng Wu; Xiaojing Yao; Yujie Liu; Xiangfei Zhu; Jinlian Lu; Wenqi Zhou; Xiuyun Zhang is a Materials Science article available to read on EtoBox.
What is TMB12: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications about?
Exploring two-dimensional (2D) ferromagnetic materials with a high transition temperature and large magnetic anisotropy is extremely essential for highly efficient spintronic applications. With the density functional theory method, we predicted planar hypercoordinate transition-metal borides, TMB 12 (TM = Ti, V, Cr, Mn, Fe; B = boron), by the condensation of TM@B 8 and B 4 units. The results showed that these transition-metal borides possess superior thermal, dynamic and mechanical stabilities. Interestingly, the TMB 12 monolayer with TM = (V, Cr) is confirmed as a robust ferromagnetic metal with a high Curie temperature of ∼335 K and ∼221 K, respectively. In addition, the system with TM = (Mn, Fe) is found to be an antiferromagnetic metal with a Néel temperature of ∼173 K and ∼91 K, respectively. In particular, large perpendicular magnetic anisotropy is identified for CrB 12 , MnB 12 , and FeB 12 monolayers, around 198-623 μeV. Furthermore, four TMB 12 (TM = Ti, V, Cr, Mn) systems are determined to be candidate catalysts for the hydrogen evolution reaction, with nearly zero free energy of hydrogen adsorption (ΔG H = -0.0003 to -0.03 eV). Our study highlighted potential 2D metal bo
Who reads TMB12: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Feng Wu; Xiaojing Yao; Yujie Liu; Xiangfei Zhu; Jinlian Lu; Wenqi Zhou; Xiuyun Zhang
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2023
- Language
- EN
- Field
- Materials Science (Physical Sciences)