Version 2 2021-10-14, 14:08Version 2 2021-10-14, 14:08
Version 1 2021-10-07, 17:57Version 1 2021-10-07, 17:57
journal contribution
posted on 2021-10-14, 14:08authored byOdongo
Francis Ngome Okello, Kyung-Yeon Doh, Hye Su Kang, Kyung Song, Yong-Tae Kim, Kwang Ho Kim, Donghwa Lee, Si-Young Choi
Functional
h-BN (hexagonal boron nitride) has been prepared via
the incorporation of transition metal (TM) impurities like nanoparticles
and single atoms. Herein, scanning transmission electron microscopy
(STEM) combined with density functional theory (DFT) was employed
to study Ta-, Co-, Ni-, and Ir-decorated h-BN monolayers to provide
an overview of their preferential site occupancies and morphological
evolutions on h-BN. Ta, Ni, Ir, and Co single atoms are all positioned
on the nitrogen of h-BN; however DFT predicts the occupancy site can
vary with their spin state. In terms of microstructural evolution,
Co, Ni, and Ir atoms form 3D nanoclusters while Ta atoms are well
dispersed and thus the single Ta atom can be decorated on h-BN. This
study highlights on TM/h-BN interaction dynamics and presents an avenue
for designing nanostructures for electrocatalytic application.