基于第一性原理的 Sc 掺杂 ZnO 对气体的吸附特性研究.

CO, SO2, H2S are typical toxic gases gushing out of coal and surrounding rock or produced during production in mines. In the paper, first principles and density functional theory were used to study the adsorption characteristics of rare earth element Sc-doped ZnO on single gas molecules (CO, SO2, H2S). Through the analysis of the Mulliken, band structure, DOS and DCD of each system, the results show that: Sc-ZnO(001)-Zn position doping system has the best stability, the adsorption energy of Sc-ZnO on individual CO, SO2 and H2S molecules was -0.140 eV, -1.885 eV and -0.093 eV, respectively, of which the adsorption of SO2molecules was chemical adsorption and the rest was physical adsorption. The feasibility of Sc-ZnO as a semiconductor gas sensor to detect three toxic gases was determined, especially for SO2 gas, which provided theoretical guidance for Sc-ZnO as a gas sensing material to detect toxic gas in mines. [ABSTRACT FROM AUTHOR]