Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study

HfSe2 monolayer with high electron mobility and chemical activity is a good candidate for gas sensing application. Pd-doping with high catalytic performance would effectively enhance the adsorbing and sensing behaviors of HfSe2 monolayer upon target gas molecules. In this work, we using first-principles theory investigated the adsorption performance of intrinsic and Pd-doped HfSe2 (Pd-HfSe2) monolayer upon two toxic gases (NO2 and SO2), to...