CAJ | 학술논문

为了降低燃煤电厂汞污染物的排放量，基于量子化学的密度泛函理论(DFT)构建了活性炭纤维(ACF)平行四碳环模型，以研究不同含氧官能团对 ACF 表面吸附单质汞(H g0)机理的影响。理论计算结果表明：2个位于相邻或相近活性位含同一含氧官能团的 ACF 表面吸附H g0的吸附能基本相同；内酯、羰基和半醌官能团使 ACF表面对 H g0的吸附为化学吸附；羧基、酚羟基官能团则抑制 ACF表面对 H g0的吸附；理论计算结果与试验结果一致，表明密度泛函理论是研究汞吸附性能的一种有效方法。
위료강저연매전엄홍오염물적배방량，기우양자화학적밀도범함이론(DFT)구건료활성탄섬유(ACF)평행사탄배모형，이연구불동함양관능단대 ACF 표면흡부단질홍(H g0)궤리적영향。이론계산결과표명：2개위우상린혹상근활성위함동일함양관능단적 ACF 표면흡부H g0적흡부능기본상동；내지、탄기화반곤관능단사 ACF표면대 H g0적흡부위화학흡부；최기、분간기관능단칙억제 ACF표면대 H g0적흡부；이론계산결과여시험결과일치，표명밀도범함이론시연구홍흡부성능적일충유효방법。
In order to reduce the mercury emissions from coal-fired power plants,the density functional the-ory (DFT)of quantum chemistry was applied to establish the activated carbon fiber (ACF)model of paral-lel four-carbon ring.The effects of different oxygen functional groups on adsorption mechanism of elemen-tal 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 adj acent 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 car-boxyl 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 ad-sorption.