In order to reduce the mercury emissions from coal-fired power plants

the density functional theory(DFT)of quantum chemistry was applied to establish the activated carbon fiber(ACF)model of parallel four-carbon ring.The effects of different oxygen functional groups on adsorption mechanism of elemental mercury(Hg0)on the ACF surface were investigated.The theoretical calculation results show that

the mercury adsorption energy of the ACF surface located in the adjacent or similar active sites with the same functional groups containing oxygen is basically the same.Due to the lactone

carbonyl and semiquinone

the elemental mercury adsorption on the ACF surface becomes chemical adsorption

while the presence of carboxyl and phenol functional groups inhibits the Hg0 adsorption.The calculation results agree well with the experimental results

indicating the density functional theory is an effective way for study of mercury adsorption.