基于密度泛函理论的γ-Al_(2)O_(3)对C_(2)F_(6)与C_(3)F_(8)表面吸附研究  

Study on surface adsorption of C_(2)F_(6) and C_(3)F_(8) byγ-Al_(2)O_(3) based on density functional theory

作　　者：万冬毅 魏钢 曹政钦 胡敏 刘航 罗尧 姚强 WAN Dongyi;WEI Gang;CAO Zhengqin;HU Min;LIU Hang;LUO Yao;YAO Qiang(Chongqing University of Science and Technology,Chongqing 401331,China;State Grid Chongqing Electric Power Company Ultra High Voltage Subsidiary,Chongqing 400039,China;Electric Power Research Institute of State Grid Chongqing Electric Power Company,Chongqing 400014,China)

机构地区：[1]重庆科技大学,重庆401331 [2]国网重庆市电力公司超高压分公司,重庆400039 [3]国网重庆市电力公司电力科学研究院,重庆400014

出　　处：《绝缘材料》2025年第2期76-84,共9页Insulating Materials

基　　金：重庆科技大学研究生创新项目(YKJCX2320401);重庆市研究生科研创新项目(CYS240793);国网重庆市电力公司科技项目(2023渝电科技24#)。

摘　　要：C_(4)F_(7)N在放电或过热故障时会产生有害分解副产物,特别是C_(2)F_(6)和C_(3)F_(8)生成量相对较大,会对气体绝缘设备的安全运行和使用寿命构成威胁,因此有必要对其进行控制和处理。本文研究了C_(2)F_(6)与C_(3)F_(8)在γ-Al_(2)O_(3)(110)上的吸附能、电荷转移、吸附距离,并进行了态密度分析,以评价γ-Al_(2)O_(3)作为副产物吸附剂的可能性。结果表明:γ-Al_(2)O_(3)表面对C_(2)F_(6)和C_(3)F_(8)分子具有较强的吸附能力,吸附能分别达到-0.5744 eV和-2.819 eV,表现出较强的吸附效果。特别是在A位点上的吸附构型显示出更高的稳定性和较强的电荷转移现象,表明两种气体与γ-Al_(2)O_(3)具有强相互作用。态密度分析结果进一步证实,C_(2)F_(6)和C_(3)F_(8)的吸附不仅改变了γ-Al_(2)O_(3)表面的电子状态,也影响了其电子和化学性质,这为利用γ-Al_(2)O_(3)作为C_(4)F_(7)N的副产物吸附剂提供了理论支持。C_(4)F_(7)N will produce harmful decomposition by-products during discharge or overheating faults,especially C_(2)F_(6) and C_(3)F_(8),which have relatively large amount of production and pose a threat to the safe operation and service life of gas insulated equipment.Therefore,it is necessary to control and handle them.In this paper,the adsorption energy,charge transfer,and adsorption distance of C_(2)F_(6) and C_(3)F_(8) onγ-Al_(2)O_(3)(110)surface were studied,and a state density analysis was conducted to evaluate the possibility ofγ-Al_(2)O_(3) as a by-product adsorbent.The results show that theγ-Al_(2)O_(3) surface has strong adsorption capabilities for C_(2)F_(6) and C_(3)F_(8),and the adsorption energies reaches-0.5744 eV and-2.819 eV,respectively showing strong adsorption effects.Particularly,the adsorption configurations at Al sites show higher stability and strong charge transfer phenomenon,indicating that the two gases have strong interaction withγ-Al_(2)O_(3).The state density analysis further confirms that the adsorption of C_(2)F_(6) and C_(3)F_(8) not only alters the electronic states on theγ-Al_(2)O_(3) surface,but also influences its electronic and chemical properties,which provides theoretical support for usingγ-Al_(2)O_(3) as a by-produc adsorbent for C_(4)F_(7)N.

关 键 词：C_(4)F_(7)N γ-Al_(2)O_(3) 吸附性能 态密度分析 

分 类 号：TM213[一般工业技术—材料科学与工程]