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Article(id=1193230815116096089, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, articleNumber=null, orderNo=null, doi=10.16790/j.cnki.1009-9239.im.2025.02.011, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1718812800000, receivedDateStr=2024-06-20, revisedDate=1725811200000, revisedDateStr=2024-09-09, acceptedDate=null, acceptedDateStr=null, onlineDate=1762417995479, onlineDateStr=2025-11-06, pubDate=1739980800000, pubDateStr=2025-02-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1762417995479, onlineIssueDateStr=2025-11-06, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1762417995479, creator=13701087609, updateTime=1762417995479, updator=13701087609, issue=Issue{id=1193230615618220608, tenantId=1146029695717560320, journalId=1149653034449285133, year='2025', volume='58', issue='2', pageStart='1', pageEnd='138', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1762417947916, creator=13701087609, updateTime=1762418457365, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1193232752444145866, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1193232752444145867, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=76, endPage=84, ext={EN=ArticleExt(id=1193230815313228379, articleId=1193230815116096089, tenantId=1146029695717560320, journalId=1149653034449285133, language=EN, title=Study on surface adsorption of C2F6 and C3F8 by γ-Al2O3 based on density functional theory, columnId=1193230616230588994, journalTitle=Insulating Materials, columnName=Special Issue on Eco-friendly Insulating Gas, runingTitle=null, highlight=

C4F7N will produce harmful decomposition by-products during discharge or overheating faults, especially C2F6 and C3F8, 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 C2F6 and C3F8 on γ-Al2O3(110) surface were studied, and a state density analysis was conducted to evaluate the possibility of γ-Al2O3 as a by-product adsorbent. The results show that the γ-Al2O3 surface has strong adsorption capabilities for C2F6 and C3F8, 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 with γ-Al2O3. The state density analysis further confirms that the adsorption of C2F6 and C3F8 not only alters the electronic states on the γ-Al2O3 surface, but also influences its electronic and chemical properties, which provides theoretical support for using γ-Al2O3 as a by-product adsorbent for C4F7N.

, articleAbstract=

C4F7N will produce harmful decomposition by-products during discharge or overheating faults, especially C2F6 and C3F8, 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 C2F6 and C3F8 on γ-Al2O3(110) surface were studied, and a state density analysis was conducted to evaluate the possibility of γ-Al2O3 as a by-product adsorbent. The results show that the γ-Al2O3 surface has strong adsorption capabilities for C2F6 and C3F8, 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 with γ-Al2O3. The state density analysis further confirms that the adsorption of C2F6 and C3F8 not only alters the electronic states on the γ-Al2O3 surface, but also influences its electronic and chemical properties, which provides theoretical support for using γ-Al2O3 as a by-product adsorbent for C4F7N.

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C4F7N在放电或过热故障时会产生有害分解副产物，特别是C2F6和C3F8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C2F6与C3F8在γ-Al2O3（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-Al2O3作为副产物吸附剂的可能性。结果表明：γ-Al2O3表面对C2F6和C3F8分子具有较强的吸附能力，吸附能分别达到-0.574 4 eV和-2.819 eV，表现出较强的吸附效果。特别是在Al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-Al2O3具有强相互作用。态密度分析结果进一步证实，C2F6和C3F8的吸附不仅改变了γ-Al2O3表面的电子状态，也影响了其电子和化学性质，这为利用 γ-Al2O3作为C4F7N的副产物吸附剂提供了理论支持。

, articleAbstract=

C4F7N在放电或过热故障时会产生有害分解副产物，特别是C2F6和C3F8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C2F6与C3F8在γ-Al2O3（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-Al2O3作为副产物吸附剂的可能性。结果表明：γ-Al2O3表面对C2F6和C3F8分子具有较强的吸附能力，吸附能分别达到-0.574 4 eV和-2.819 eV，表现出较强的吸附效果。特别是在Al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-Al2O3具有强相互作用。态密度分析结果进一步证实，C2F6和C3F8的吸附不仅改变了γ-Al2O3表面的电子状态，也影响了其电子和化学性质，这为利用 γ-Al2O3作为C4F7N的副产物吸附剂提供了理论支持。

, correspAuthors=null, authorNote=null, correspAuthorsNote=
魏钢（1976-），男（汉族），四川内江人，教授，博士，主要从事电气设备绝缘状态检测及诊断的研究。
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万冬毅（2000-），男（汉族），重庆人，硕士生，主要从事绝缘气体的研究。

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万冬毅（2000-），男（汉族），重庆人，硕士生，主要从事绝缘气体的研究。

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万冬毅（2000-），男（汉族），重庆人，硕士生，主要从事绝缘气体的研究。

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吸附位点吸附能/eV转移电荷量/e吸附距离/Å
Al1-0.562 7-0.0083.134
Al2-0.574 4-0.0163.713
O1-0.529 9-0.0093.052
O2-0.574 3-0.0092.970
O3-0.496 0-0.0112.947
), ArticleFig(id=1193616384946041424, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230815116096089, language=CN, label=表1, caption=

C2F6气体分子在γ-Al2O3（110）表面的吸附参数

, figureFileSmall=null, figureFileBig=null, tableContent=
吸附位点吸附能/eV转移电荷量/e吸附距离/Å
Al1-0.562 7-0.0083.134
Al2-0.574 4-0.0163.713
O1-0.529 9-0.0093.052
O2-0.574 3-0.0092.970
O3-0.496 0-0.0112.947
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原子取向体系吸附位点吸附能/eV转移电荷量/e吸附距离/Å
F1Al1-0.370-0.0052.790
Al2-1.322-0.3753.360
O1-0.269-0.0083.278
O2-0.349-0.0102.916
O3-0.245-0.0122.966
F2Al1-0.381-0.0102.971
Al2-0.444-0.0154.535
O1-0.285-0.0053.173
O2-0.338-0.0143.126
O3-0.252-0.0102.982
F3Al1-0.449-0.0173.310
Al2-0.400-0.0152.933
O1-0.310-0.0102.935
O2-0.399-0.0123.117
O3-0.292-0.0133.351
F4Al1-0.406-0.0112.935
Al2-0.402-0.0173.877
O1-0.248-0.0092.861
O2-0.246-0.0072.901
O3-0.334-0.0132.914
C1Al1-0.399-0.0123.735
Al2-2.819-0.5223.304
O1-0.439-0.0113.641
O2-0.319-0.0123.086
O3-0.423-0.0113.461
), ArticleFig(id=1193616385055093330, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230815116096089, language=CN, label=表2, caption=

C3F8气体分子在γ-Al2O3（110）表面的吸附参数

, figureFileSmall=null, figureFileBig=null, tableContent=
原子取向体系吸附位点吸附能/eV转移电荷量/e吸附距离/Å
F1Al1-0.370-0.0052.790
Al2-1.322-0.3753.360
O1-0.269-0.0083.278
O2-0.349-0.0102.916
O3-0.245-0.0122.966
F2Al1-0.381-0.0102.971
Al2-0.444-0.0154.535
O1-0.285-0.0053.173
O2-0.338-0.0143.126
O3-0.252-0.0102.982
F3Al1-0.449-0.0173.310
Al2-0.400-0.0152.933
O1-0.310-0.0102.935
O2-0.399-0.0123.117
O3-0.292-0.0133.351
F4Al1-0.406-0.0112.935
Al2-0.402-0.0173.877
O1-0.248-0.0092.861
O2-0.246-0.0072.901
O3-0.334-0.0132.914
C1Al1-0.399-0.0123.735
Al2-2.819-0.5223.304
O1-0.439-0.0113.641
O2-0.319-0.0123.086
O3-0.423-0.0113.461
), ArticleFig(id=1193616385122202195, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230815116096089, language=EN, label=Table 3, caption=Changes in bond length and bond angle of C3F8 molecule before and after adsorption, figureFileSmall=null, figureFileBig=null, tableContent=
吸附构型C-F键长/ÅF-C-F键角/(°)备注
吸附前1.348108.500标准值，无吸附影响
F1/Al22.839160.710键长显著拉伸，键角增大
F2/Al21.347109.174键长和键角接近吸附前值，影响较小
F3/Al11.353108.730键长和键角变化不大
F4/Al11.348108.879与吸附前差异较小，吸附影响有限
C1/Al23.16556.959键长显著拉伸，键角大幅减小，结构重组明显
), ArticleFig(id=1193616385180922452, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230815116096089, language=CN, label=表3, caption=

C3F8分子吸附前后的键长和键角变化

, figureFileSmall=null, figureFileBig=null, tableContent=
吸附构型C-F键长/ÅF-C-F键角/(°)备注
吸附前1.348108.500标准值，无吸附影响
F1/Al22.839160.710键长显著拉伸，键角增大
F2/Al21.347109.174键长和键角接近吸附前值，影响较小
F3/Al11.353108.730键长和键角变化不大
F4/Al11.348108.879与吸附前差异较小，吸附影响有限
C1/Al23.16556.959键长显著拉伸，键角大幅减小，结构重组明显
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基于密度泛函理论的γ-Al2O3对C2F6与C3F8表面吸附研究
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万冬毅 1 , 魏钢 1 , 曹政钦 1 , 胡敏 1 , 刘航 2 , 罗尧 1 , 姚强 3
绝缘材料 | 环保绝缘气体专题 2025,58(2): 76-84
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绝缘材料 | 环保绝缘气体专题 2025, 58(2): 76-84
基于密度泛函理论的γ-Al2O3对C2F6与C3F8表面吸附研究
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万冬毅1, 魏钢1, 曹政钦1, 胡敏1, 刘航2, 罗尧1, 姚强3
作者信息
  • 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

    • 万冬毅（2000-），男（汉族），重庆人，硕士生，主要从事绝缘气体的研究。

通讯作者:

魏钢（1976-），男（汉族），四川内江人，教授，博士，主要从事电气设备绝缘状态检测及诊断的研究。
Study on surface adsorption of C2F6 and C3F8 by γ-Al2O3 based on density functional theory
Dongyi WAN1, Gang WEI1, Zhengqin CAO1, Min HU1, Hang LIU2, Yao LUO1, Qiang YAO3
Affiliations
  • 1Chongqing University of Science and Technology, Chongqing 401331, China
  • 2State Grid Chongqing Electric Power Company Ultra High Voltage Subsidiary, Chongqing 400039, China
  • 3Electric Power Research Institute of State Grid Chongqing Electric Power Company, Chongqing 400014, China
出版时间: 2025-02-20 doi: 10.16790/j.cnki.1009-9239.im.2025.02.011
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摘要
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C4F7N在放电或过热故障时会产生有害分解副产物，特别是C2F6和C3F8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C2F6与C3F8在γ-Al2O3（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-Al2O3作为副产物吸附剂的可能性。结果表明：γ-Al2O3表面对C2F6和C3F8分子具有较强的吸附能力，吸附能分别达到-0.574 4 eV和-2.819 eV，表现出较强的吸附效果。特别是在Al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-Al2O3具有强相互作用。态密度分析结果进一步证实，C2F6和C3F8的吸附不仅改变了γ-Al2O3表面的电子状态，也影响了其电子和化学性质，这为利用 γ-Al2O3作为C4F7N的副产物吸附剂提供了理论支持。

C4F7N  /  γ-Al2O3  /  吸附性能  /  态密度分析

C4F7N will produce harmful decomposition by-products during discharge or overheating faults, especially C2F6 and C3F8, 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 C2F6 and C3F8 on γ-Al2O3(110) surface were studied, and a state density analysis was conducted to evaluate the possibility of γ-Al2O3 as a by-product adsorbent. The results show that the γ-Al2O3 surface has strong adsorption capabilities for C2F6 and C3F8, 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 with γ-Al2O3. The state density analysis further confirms that the adsorption of C2F6 and C3F8 not only alters the electronic states on the γ-Al2O3 surface, but also influences its electronic and chemical properties, which provides theoretical support for using γ-Al2O3 as a by-product adsorbent for C4F7N.

C4F7N  /  γ-Al2O3  /  adsorption performance  /  state density analysis
万冬毅, 魏钢, 曹政钦, 胡敏, 刘航, 罗尧, 姚强. 基于密度泛函理论的γ-Al2O3对C2F6与C3F8表面吸附研究. 绝缘材料, 2025 , 58 (2) : 76 -84 . DOI: 10.16790/j.cnki.1009-9239.im.2025.02.011
Dongyi WAN, Gang WEI, Zhengqin CAO, Min HU, Hang LIU, Yao LUO, Qiang YAO. Study on surface adsorption of C2F6 and C3F8 by γ-Al2O3 based on density functional theory[J]. Insulating Materials, 2025 , 58 (2) : 76 -84 . DOI: 10.16790/j.cnki.1009-9239.im.2025.02.011
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0 引言
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六氟化硫（SF6）广泛应用于中高压气体绝缘设备[1]，但其存在显著的安全风险且温室效应极强，众多国家纷纷对其应用进行了限制[2-3]。同时SF6在使用过程中会生成多种具有腐蚀性和毒性的低氟硫化物（SFx，x=1～5）[4-6]。因此，众多研究者致力于寻找替代SF6的新型绝缘气体[7]。C4F7N是一种新型绝缘气体，相比于SF6具有更高的绝缘强度和热稳定性[8-9]，同时具有较低的温室效应[10]。然而，C4F7N在使用中会分解为各种氟化物气体[11]，这些分解产物在大气中的生存期较长，还具有较高的温室效应[12-13]，因此迫切需要研究有效的吸附剂来控制和减少这些分解产物的排放。
近年来，不少学者对C4F7N及其分解组分进行了吸附机理研究。LIU W等[14]研究发现，ZSM-5分子筛对6种氟碳气体均有一定的吸附效果。TIAN S S等[15]开展C4F7N及其常见分解产物在分子筛中的吸附效果研究，发现NaA分子筛对氟碳气体的吸附率小于35%，对所有气体的吸附性能较弱。XIONG J Y等[16]研究发现C4F7N与ZnO（100）的相互作用比其与Zn（0001）的更强，还确定了C4F7N在ZnO（100）表面吸附后的解离途径。ZHANG B Y等[17]研究了C4F7N在α-Al2O3（0001）表面的吸附实验，发现两者之间存在化学吸附作用，并确定了吸附后C4F7N在α-Al2O3（0001）表面解离的途径。上述研究主要集中在C4F7N及其部分分解产物的吸附行为，且吸附材料的种类有限，特别是对于C2F6和C3F8这两种主要分解产物的吸附研究仍不够深入。
态密度（DOS）是物理和材料科学中常用来描述固体物质电子状态分布的一种特性，尤其是在能带理论的框架下，态密度表示在能量空间上每单位能量范围内可容纳的电子态数。通过分析态密度可以获得材料电子结构的重要信息。密度泛函理论能精确描述原子和分子间的相互作用，预测吸附能、吸附构型及电荷转移等关键信息，基于这些信息再通过态密度分析可以揭示电子结构变化。
γ-Al2O3具有高比表面积、多样的活性位点，以及优良的化学和热稳定性，对氟化物具有良好的吸附能力[18]。而C4F7N分解产生的C2F6和C3F8具有较长的寿命且温室效应显著[19]，同时这两种气体的生成量相对较大[20-21]。为了分析γ-Al2O3表面对C2F6和C3F8分子的吸附能力，本研究基于密度泛函理论深入探讨γ-Al2O3对C2F6与C3F8的表面吸附行为，为其作为C4F7N副产物吸附剂提供理论依据。
1 仿真计算
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1.1 结构建立与优化
本研究所用γ-Al2O3的结构为Digne结构[22-23]，参照其晶胞参数构建γ-Al2O3，如图1所示。该结构的γ-Al2O3因具有较大的比表面积和均匀的孔径分布，可作为催化剂、吸附剂和分离膜等的理想材料。由于γ-Al2O3晶型中的（110）面占总表面积的73%，是暴露最多的面，选择（110）面作为研究面。为了避免层与层之间的相互作用，将真空层的距离设置为20 Å，如图2所示。
优化后的C2F6和C3F8结构如图3所示。C2F6和C3F8都是氟代烃类气体，它们的结构具有一定的对称性，为了减少计算量，在后续的仿真实验中根据结构的对称性选择部分结构来进行表面吸附仿真。
1.2 计算方法
Dmol3是一款用于材料学和化学的专业计算软件，能够通过密度泛函理论（DFT）方法对分子和固体材料的电子结构进行模拟。本文使用Dmol3来进行吸附的仿真与分析，通过研究吸附过程中的分子间相互作用和电子密度变化，得到C2F6与C3F8在 γ-Al2O3（110）表面的吸附机理。使用Perdew-Burke-Ernzerhof（PBE）交换相关函数的广义梯度近似对电子结构进行几何优化[24-25]。对于原子的价轨道采用带极化的双数值原子基组DNP[26]，布里渊区K点的网格选定为5×5×1，几何优化能量收敛标准为0.025 7 kJ/mol，能量梯度和原子偏移[27]分别为5.131 kJ/(mol·Å)和0.005 Å。此外，为了能对弱相互作用进行精准表达，还在计算中引入了DFT-D色散矫正。
吸附能（Ea）是指吸附过程中产生的能量[28]，Ea<0代表放热反应，表明吸附过程可以自发、稳定地进行。吸附能数值的大小对应该构型在同等条件下吸附发生概率的高低以及吸附作用的强弱，因此常作为吸附效应的重要衡量参数。Ea计算公式如式（1）所示。
Ea=Eγ-Al2O3/gas-Eγ-Al2O3+Egas
式（1）中：Eγ-Al2O3/gas表示在吸附完成之后整个体系的总能量；Eγ-Al2O3表示吸附前γ-Al2O3超晶胞的能量；Egas表示气体分子的能量。
吸附还会导致气体和γ-Al2O3表面的电荷重新分布，从而改变γ-Al2O3（110）的电子结构特性，本研究采用Mulliken布居分析方法计算吸附过程中的电子密度分布[29]。转移电荷量（QT）的计算公式如式（2）所示。
QT=Qadsorbed molecule-Qisolated molecule
式（2）中：Qadsorbed molecule表示吸附前气体分子的电荷；Qisolated molecule表示吸附后气体分子的电荷。
2 结果与讨论
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2.1 吸附特性
根据前文所述，本文的研究重点在于表面吸附，故在位点选择时，在γ-Al2O3(110)表面上选择了5个可能进行吸附的位点，包含了2个Al位点和3个O位点，如图4所示。
Al1、Al2分别为四配位和六配位的Al位点，四配位Al位点具有较高的表面活性，更容易与吸附分子产生相互作用，从而促进化学反应。而六配位Al位点具有更大的接触面，其吸附性能对于空间结构较大的分子更有利。
O1为二配位O位点，O2和O3则为三配位O位点。二配位O位点因具有较高的表面活性和潜在的吸附位点多样性而被选中。三配位O位点因提供了不同的电子密度和空间配置而具有特殊的化学反应性。
对于C2F6的吸附研究，主要集中在图3(a)中F1位点上，这是由于C2F6中C原子被F原子紧紧包围，当C2F6垂直靠近吸附位点时，在吸附过程中起主要作用的极有可能是离吸附表面更近的F原子，因此未对C位点进行分析。而对于C3F8，由于其结构的复杂性，对所有可能的吸附位点都进行详细分析，以全面评估其吸附特性。
为了进一步阐明吸附机理，通过密度泛函理论计算研究γ-Al2O3与C2F6、C3F8气体之间的吸附距离、吸附能、转移电荷量，分析最稳定吸附构型与吸附距离，进而了解原子之间的相互作用。
2.1.1 C2F6在γ-Al2O3（110）表面的吸附特性
使用γ-Al2O3（110）对C2F6进行表面吸附后稳定结构的吸附参数如表1所示，表中展示了C2F6气体以F1原子取向体系向γ-Al2O3（110）表面的5个位点靠近并吸附时的吸附能、转移电荷量以及吸附距离。各吸附位点取向体系的吸附构型如图5所示。
从表1可以看出，当气体C2F6向γ-Al2O3（110）表面的5个位点分别靠近时，C2F6分子在Al2位点的吸附距离为3.713 Å，明显大于其他位点的吸附距离。尽管这一距离相对较长，但由于Al2位点的特殊电子环境，它仍表现出最高的吸附能（-0.574 4 eV）和转移电荷量（-0.016 e）。一般来说，物理吸附的吸附能较低，吸附分子与吸附表面之间的相互作用较弱，主要是范德华力作用，吸附距离相对较长，且电荷转移量较少。而化学吸附的吸附能较高，吸附分子与吸附表面之间形成化学键，相互作用较强，吸附距离较短，且伴随着显著的电荷转移。这表明C2F6分子在Al2位点的吸附过程同时包含了弱的化学吸附和强的物理吸附，并可以判断在Al2位点进行吸附时，吸附结构最稳定。
2.1.2 C3F8在γ-Al2O3（110）表面的吸附特性
γ-Al2O3（110）表面吸附C3F8后稳定结构的吸附参数如表2所示。分析表2可知，在C3F8的吸附过程中，Al2位点显示出较强的吸附性能，在F1取向体系中该位点吸附能为-1.322 eV，吸附距离为3.360 Å，电荷转移量达到-0.375 e。表明C3F8分子与Al2位点之间存在强烈的相互作用，主要以化学吸附为主。相比之下，该取向体系在O1和O2位点上的吸附距离分别为3.278 Å和2.916 Å，对应的吸附能分别为-0.269 eV和-0.349 eV，表明在这些位点上的吸附过程主要由物理吸附主导。尽管O1和O2位点上有一定的电荷转移（分别为-0.008 e和-0.010 e），但吸附过程并没有表现出显著的化学吸附特征。值得注意的是，Al1位点上的吸附距离为2.790 Å，这是所有位点中最短的，这说明Al1位点上存在更强的局部相互作用，但由于吸附能仅为-0.370 eV，转移电荷量也较小（-0.005 e），表明此处的吸附主要是物理吸附，尽管距离较短，但并未形成强烈的化学键。
另外，每组取向体系中有些位点能量变化特别显著，例如F1和C1取向体系中Al2位点的吸附能分别为-1.322 eV和-2.819 eV，这意味着该吸附位点与C3F8分子的相互作用较强，远大于其他构型的吸附能，同时F1和C1取向体系中Al2位点发生了最多的电荷转移，分别有0.375 e和0.522 e从 γ-Al2O3(110)表面转移至C3F8气体。根据所得到的数据结果，可以判断出C3F8进行表面吸附的5种稳定吸附构型，如图6所示。
表3展示了C3F8分子在不同吸附构型下键长和键角的变化情况。通过对比吸附前后的分子结构，可以观察到各原子取向体系在稳定吸附构型中的形变程度。其中，图6(a)所对应的F1/Al2吸附构型显示出极为明显的形变，C-F键长从吸附前的1.348 Å显著拉伸至2.839 Å，远超出正常键长范围，表明C原子和F原子之间的距离大幅增加。此外，F-C-F键角也从标准的108.500°显著增大至160.710°。如此大的键长和键角变化通常意味着分子结构发生了剧烈的重组，表明其结构变化过程涉及化学反应或强烈的相互作用。C-F键的显著拉伸进一步暗示了该键处于断裂的临界状态，增加了分子结构的不稳定性。
相比之下，其他构型（如F2/Al2、F3/Al1、F4/Al1）的C-F键长和F-C-F键角变化较小，基本接近吸附前的状态，表明这些吸附构型主要受弱相互作用影响，结构变化相对较小，且未出现显著的分子结构重组或键断裂风险。
值得注意的是C1/Al2构型中，C-F键长延伸至3.165 Å，F-C-F键角缩小至56.959°，这种极端的形变意味着分子在吸附过程中经历了显著的应力作用或结构重组，进一步支撑了吸附过程中存在化学反应或复杂相互作用的判断。
2.2 态密度分析
2.2.1 C2F6气体吸附态密度分析
图7为F1/Al2构型吸附C2F6前后的态密度，其中TDOS代表系统总的态密度，PDOS代表特定原子轨道的态密度。在图7(a)中，方框黑线表示纯 γ-Al2O3表面的总态密度，而五角星红线代表吸附C2F6后的情况。
从图7(a)可以看出，γ-Al2O3的总态密度在费米能级（0 eV）附近相对较小，显示出较宽的带隙。C2F6分子吸附到γ-Al2O3表面后，费米能级附近态密度增大，表明吸附导致了能带结构的重组。新出现的峰表明C2F6分子与γ-Al2O3表面之间确实存在相互作用。这些峰与γ-Al2O3表面电子态的重组现象一致，表明在吸附过程中C2F6分子与γ-Al2O3表面原子之间形成了新的电子相互作用。
图7(b)中不同曲线代表不同原子的分态密度。由于本文研究的是C2F6和C3F8在γ-Al2O3上的吸附，在每个吸附构型中，Al原子和O原子数量远超过C原子和F原子的数量，所以在PDOS中F、C原子与O、Al原子不作对比。从图7(b)可以看出，F原子在费米能级附近（-5～0 eV）表现出显著的电子态活性，其在该能级区域的电子态分布较为集中，这种集中分布通常与活性位点的电子密度集中有关，即吸附过程中材料的表面反应活性得到了增强，表明F原子与γ-Al2O3表面有强相互作用。相比之下，C原子的电子态变化更平缓且稳定，表明其参与反应的活性较低。O的2p和Al的3p轨道主要贡献在费米能级以下较低能量区域，这与γ-Al2O3的典型电子结构特征相符。
2.2.2 C3F8气体吸附态密度分析
图8为F1/Al2构型吸附C3F8前后的态密度。从图8(a)可以看出，吸附后F1/Al2构型在费米能级附近的态密度增大，并且态密度的特征峰向右移动，表明C3F8的吸附改变了γ-Al2O3的电子结构，使得材料的带隙宽度减小，吸附过程中导电性增强。
2p轨道经常涉及到化学键的形成与断裂，对材料的电子性质和反应活性影响较大。特别是对于含氟（F）和碳（C）的化合物，2p轨道是主要的价电子轨道，对材料的化学性质和物理性质起着决定性作用。与图7(b)相比，图8(b)中F的2p轨道在费米能级附近（-5～0 eV）态密度峰左移，表明F的大部分电子能级降低。C的2p轨道在0 eV附近表现出态密度峰，这表明碳原子确实提供了额外的电子态，并与Al2O3的电子态发生了重叠。O的2p和Al的3p轨道也有一定的贡献，但在费米能级附近的影响较小。
图9为F2/Al2构型吸附C3F8前后的态密度。从图9(a)可以看出，相比于吸附前，吸附C3F8后F2/Al2构型在费米能级附近的态密度显著增大，表明吸附C3F8后增加了电子态。从图9(b)可以看出，Al元素的3p轨道在费米能级以上的区域贡献更加突出，这表明氧化铝表面与C3F8分子之间的相互作用显著影响了Al原子的电子态。
图10为F3/Al1构型吸附C3F8前后的态密度。从图10(a)可以看出，吸附后F3/Al1构型的态密度在-5～0 eV区间明显增大，表明C3F8分子的轨道与 γ-Al2O3表面的电子态发生了混合，导致态密度增大。从图10(b)中C的2p轨道在费米能级处的贡献可以看出，C原子在这种吸附取向中提供了更大的电子贡献，显示出与γ-Al2O3表面更紧密的相互作用，而F的2p轨道贡献较小，表明其在调控整体电子性质方面的作用较小。
图11为F4/Al1构型吸附C3F8前后的态密度。从图11(a)可以看出，吸附C3F8后F4/Al1构型在费米能级附近（-5～0 eV）的态密度增大，表明吸附过程中γ-Al2O3与C3F8之间的相互作用增强。从图11(b)中F的2p轨道的态密度贡献表明，F原子与γ-Al2O3表面在F4取向下存在强烈的相互作用，将进一步影响材料的电子结构。这些发现有助于更好地理解不同取向下的吸附机制，为吸附剂和材料的设计优化提供了重要参考。
图12为C1/O3构型吸附C3F8前后的态密度。从图12(a)可以看出，在费米能级附近，C1/O3构型的态密度几乎为零，说明存在一个宽的能隙，这是典型的绝缘体或宽带隙半导体特征。费米能级左侧有几个尖锐的峰，这些峰表示价带内的电子状态。γ-Al2O3在C3F8吸附后显示出电子态密度的变化，这表明材料的表面性质发生了变化。
从图12(b)可以看出，C的2p轨道在-5～0 eV的范围内态密度增大，特别是在接近0 eV处。这表明在C1取向下，C原子的2p轨道电子与γ-Al2O3的相互作用较强，增强了材料的电子传导性和化学反应活性。Al的3p轨道在费米能级以上也表现出较高的态密度，表明Al原子在材料的电子性质中发挥了关键作用，特别是在与吸附分子的相互作用中。
3 结论
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本研究通过密度泛函理论（DFT）深入探讨了C2F6和C3F8在γ-Al2O3(110)表面的吸附行为，主要得到以下结论：
（1）γ-Al2O3对氟碳化合物展现出卓越的吸附性能，特别是在其Al位点上，C2F6和C3F8的吸附能较强，因此这些气体分子在γ-Al2O3表面上的吸附相对稳定。γ-Al2O3与C2F6和C3F8气体分子之间存在强烈的相互作用，这种相互作用不仅影响了电子密度的分布，还会引发化学作用，从而改变了材料的电子性质。
（2）通过态密度分析，进一步确认了C2F6和C3F8在γ-Al2O3表面的吸附对材料电子结构会产生显著影响。这种相互作用不仅增强了材料的化学稳定性，还有效降低了气体分子的活性，从而验证了吸附行为会改变γ-Al2O3的电子性质。
基金
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  • 重庆科技大学研究生创新项目(YKJCX2320 401)
  • 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
文献
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2025年第58卷第2期
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doi: 10.16790/j.cnki.1009-9239.im.2025.02.011
  • 接收时间：2024-06-20
  • 首发时间：2025-11-06
  • 出版时间：2025-02-20
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  • 收稿日期：2024-06-20
  • 修回日期：2024-09-09
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重庆科技大学研究生创新项目(YKJCX2320 401)
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
作者信息
    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

通讯作者:

魏钢（1976-），男（汉族），四川内江人，教授，博士，主要从事电气设备绝缘状态检测及诊断的研究。
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2种不同金属材料的力学参数
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Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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