CuO掺杂C_(3)N对C_(5)F_(10)O分解组分吸附性能的第一性原理研究

First-principles study on the adsorption properties of CuO-doped C_(3)N to the decomposition components of C_(5)F_(10)O

全氟五碳酮(C_(5)F_(10)O)作为可替代SF_(6)的新型环保绝缘气体已被投入到实际应用中.当绝缘设备内部发生局部放电等故障时,C_(5)F_(10)O会分解产生弱绝缘性的CF_(4)、C_(2)F_(6)以及剧毒的CF_(2)O、HF等有害组分,为保证绝缘设备的安全运行,需有选择地通过吸附去除这些分解组分.新型类石墨烯C_(3)N材料在气体吸附领域具有良好的应用前景,文中基于第一性原理计算了CuO分子掺杂C_(3)N对主要分解组分CF_(4)、C_(2)F_(6)及剧毒产物CF_(2)O、HF的吸附过程,计算并分析了各分解组分吸附时的吸附能、态密度、电荷转移量、差分电荷密度以及不同环境温度下的恢复时间.结果表明,CuO-C_(3)N对HF表现出良好的吸附性,CF_(2)O次之,但其无法吸附CF_(4)与C_(2)F_(6),因此CuO-C_(3)N可以作为一种高性能的气体吸附剂对C_(5)F_(10)O绝缘设备内的剧毒分解组分HF进行吸附去除.

C_(5)F_(10)O has been put into practical application as a new environmental protection insulating gas that can replace SF_(6). Partial discharge and other faults will inevitably occur in the insulation equipment, resulting in the decomposition of C_(5)F_(10)O to produce harmful components such as weak insulation CF_(4), C_(2)F_(6)and highly toxic CF_(2)O, HF, etc. In order to ensure the safe operation of insulation equipment, these decomposition components need to be selectively removed by adsorption. The new graphene-like C_(3)N material has a good application prospect in the field of gas detection. In this paper, the adsorption process of CuO-C_(3)N on the main decomposition components CF_(4), C_(2)F_(6)and highly toxic products CF_(2)O and HF is calculated based on the first-principle. The adsorption energy, density of states, charge transfer amount, differential charge density and recovery time at different ambient temperatures are calculated and analyzed. The results show that CuO-C_(3)N has good adsorption for HF, followed by CF_(2)O, but it can not adsorb CF_(4)and C_(2)F_(6). Therefore, CuO-C_(3)N can be used as a high-performance gas adsorbent to remove the highly toxic HF gas in C_(5)F_(10)O insulation equipment.