Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea.
Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea.
J Colloid Interface Sci. 2017 May 1;493:123-129. doi: 10.1016/j.jcis.2017.01.019. Epub 2017 Jan 6.
The adsorption of sulfur dioxide (SO) on pristine and modified graphyne (including boron- or nitrogen- doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO adsorption was obviously affected by modification of graphyne. SO weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO adsorption. The strongly chemisorbed SO at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes.
采用密度泛函理论计算研究了二氧化硫（SO）在原始和修饰的石墨炔（包括硼掺杂或氮掺杂以及引入单个碳原子缺陷）上的吸附。根据掺杂原子位置和空位，改变了石墨炔的结构、电子和磁性。SO 的吸附明显受到石墨炔修饰的影响。SO 与原始和氮掺杂石墨炔的相互作用较弱。硼在 sp 杂化碳原子位置掺杂和在石墨炔中引入单个碳原子空位导致 SO 吸附的显著增强。在这些活性位点上，强烈化学吸附的 SO 导致石墨炔结构的变形和电子重新分布，从而导致石墨炔的电导率和磁性发生变化。
