Transition metal doped arsenene: promising materials for gas sensing, catalysis and spintronics

@inproceedings{Wu2019TransitionMD,
  title={Transition metal doped arsenene: promising materials for gas sensing, catalysis and spintronics},
  author={Ping Wu and Min Huang},
  year={2019}
}
Abstract Based on first-principles calculations, we systematically investigated the stability, electronic and magnetic properties of transition metal (TM)-doped arsenene (TM=Cr, Mn, Fe, Co, Ni, and Cu) with O2 adsorbed, and further explored the catalytic performance of TM-doped arsenene for CO oxidation. The substitutions of TM atoms induce the magnetic ground states of arsenene exception for Cu, which arises from the strong hybridizations of 3d orbitals of TM atoms and 4p orbitals of… CONTINUE READING