TY - JOUR
T1 - Selectively strong molecular adsorption on boron nitride monolayer induced by transition metal substrate
AU - Kim, Gyubong
AU - Jung, Sung Chul
AU - Han, Young Kyu
PY - 2013
Y1 - 2013
N2 - We studied adsorption of several molecules (CO, CO2, H 2O, N2O, NO, NO2, and O2) on hexagonal boron nitride (h-BN) monolayers supported on transition metal (TM) surfaces, using density functional calculations. We observed that all the molecules bind very weakly on the pristine h-BN, with binding energies in the range of 0.02-0.03 eV. Interestingly, however, when h-BN is supported on the TM surface, NO2 and O2 become strongly chemisorbed on h-BN, with binding energies of >1 eV, whereas other molecules still physisorbed, with binding energies of ∼0.1 eV at most. The electron transfer from TM to pz states of h-BN played a substantial role in such strong bindings of NO2 and O2 on h-BN, as these molecules possess unpaired electrons that can interact with pz states of h-BN. Such selective molecular binding on h-BN/TM originates from the peculiar distribution of the spin-polarized highest occupied and lowest unoccupied molecular orbitals of NO2 and O2. Strong molecular adsorption and high selectivity would make the h-BN/TM system possible for a variety of applications such as catalysts and gas sensors.
AB - We studied adsorption of several molecules (CO, CO2, H 2O, N2O, NO, NO2, and O2) on hexagonal boron nitride (h-BN) monolayers supported on transition metal (TM) surfaces, using density functional calculations. We observed that all the molecules bind very weakly on the pristine h-BN, with binding energies in the range of 0.02-0.03 eV. Interestingly, however, when h-BN is supported on the TM surface, NO2 and O2 become strongly chemisorbed on h-BN, with binding energies of >1 eV, whereas other molecules still physisorbed, with binding energies of ∼0.1 eV at most. The electron transfer from TM to pz states of h-BN played a substantial role in such strong bindings of NO2 and O2 on h-BN, as these molecules possess unpaired electrons that can interact with pz states of h-BN. Such selective molecular binding on h-BN/TM originates from the peculiar distribution of the spin-polarized highest occupied and lowest unoccupied molecular orbitals of NO2 and O2. Strong molecular adsorption and high selectivity would make the h-BN/TM system possible for a variety of applications such as catalysts and gas sensors.
KW - Boron nitride
KW - Catalyst
KW - Density functional calculations
KW - Gas sensor
KW - Transition metal substrate
UR - http://www.scopus.com/inward/record.url?scp=84885165546&partnerID=8YFLogxK
U2 - 10.1016/j.cap.2013.09.010
DO - 10.1016/j.cap.2013.09.010
M3 - Article
AN - SCOPUS:84885165546
SN - 1567-1739
VL - 13
SP - 2059
EP - 2063
JO - Current Applied Physics
JF - Current Applied Physics
IS - 9
ER -