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Article(id=1193230823429210338, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, articleNumber=null, orderNo=null, doi=10.16790/j.cnki.1009-9239.im.2025.02.010, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1724601600000, receivedDateStr=2024-08-26, revisedDate=1725552000000, revisedDateStr=2024-09-06, acceptedDate=null, acceptedDateStr=null, onlineDate=1762417997462, onlineDateStr=2025-11-06, pubDate=1739980800000, pubDateStr=2025-02-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1762417997462, onlineIssueDateStr=2025-11-06, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1762417997462, creator=13701087609, updateTime=1762417997462, 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=66, endPage=75, ext={EN=ArticleExt(id=1193230823626342628, articleId=1193230823429210338, tenantId=1146029695717560320, journalId=1149653034449285133, language=EN, title=Study on compatibility between CF3SO2F gas and Al(111) surface and its decomposition characteristics, columnId=1193230616230588994, journalTitle=Insulating Materials, columnName=Special Issue on Eco-friendly Insulating Gas, runingTitle=null, highlight=

The adsorption of CF3SO2F gas on the surface of Al(111) and its decomposition mechanism were studied based on density functional theory. The adsorption energy, charge transfer, differential charge density, electron localization function (ELF), and state density of CF3SO2F gas on the surface of Al(111) were calculated, and the compatibility between CF3SO2F gas and Al(111) surface was analyzed theoretically. Further, a theoretical calculation model of the decomposition path of CF3SO2F gas was established to calculate the free energy of CF3SO2F gas under different decomposition paths, and the main decomposition products of CF3SO2F gas were obtained through transition state analysis. The results show that CF3SO2F gas has good compatibility with Al(111) surface under normal operating conditions, and their interaction is physical adsorption. The typical decomposition gas products of CF3SO2F gas mainly include CF4 and SO2. The research results can provide theoretical reference for evaluating the gas-solid compatibility and stability of the new environmentally friendly insulating gas CF3SO2F.

, articleAbstract=

The adsorption of CF3SO2F gas on the surface of Al(111) and its decomposition mechanism were studied based on density functional theory. The adsorption energy, charge transfer, differential charge density, electron localization function (ELF), and state density of CF3SO2F gas on the surface of Al(111) were calculated, and the compatibility between CF3SO2F gas and Al(111) surface was analyzed theoretically. Further, a theoretical calculation model of the decomposition path of CF3SO2F gas was established to calculate the free energy of CF3SO2F gas under different decomposition paths, and the main decomposition products of CF3SO2F gas were obtained through transition state analysis. The results show that CF3SO2F gas has good compatibility with Al(111) surface under normal operating conditions, and their interaction is physical adsorption. The typical decomposition gas products of CF3SO2F gas mainly include CF4 and SO2. The research results can provide theoretical reference for evaluating the gas-solid compatibility and stability of the new environmentally friendly insulating gas CF3SO2F.

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基于密度泛函理论研究CF3SO2F气体分子在Al(111)表面的吸附作用及其分解机理。通过计算CF3SO2F气体分子在Al(111)表面的吸附能、电荷转移、差分电荷密度、电子定域化函数（ELF）和态密度等数据，对二者之间的相容性进行理论分析。进一步建立CF3SO2F气体的分解路径理论计算模型，计算CF3SO2F气体在不同分解路径下的自由能，通过过渡态分析得到CF3SO2F气体主要的分解产物。结果表明：CF3SO2F气体在正常工况下与Al(111)表面具有良好的相容性，相互作用表现为物理吸附，CF3SO2F气体的典型分解气体产物主要包括CF4和SO2。研究结果可为评估新型环保绝缘气体CF3SO2F的气-固相容性及稳定性提供理论参考。

, articleAbstract=

基于密度泛函理论研究CF3SO2F气体分子在Al(111)表面的吸附作用及其分解机理。通过计算CF3SO2F气体分子在Al(111)表面的吸附能、电荷转移、差分电荷密度、电子定域化函数（ELF）和态密度等数据，对二者之间的相容性进行理论分析。进一步建立CF3SO2F气体的分解路径理论计算模型，计算CF3SO2F气体在不同分解路径下的自由能，通过过渡态分析得到CF3SO2F气体主要的分解产物。结果表明：CF3SO2F气体在正常工况下与Al(111)表面具有良好的相容性，相互作用表现为物理吸附，CF3SO2F气体的典型分解气体产物主要包括CF4和SO2。研究结果可为评估新型环保绝缘气体CF3SO2F的气-固相容性及稳定性提供理论参考。

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郑宇（1992-），男（汉族），湖北天门人，副教授，博士，主要从事环保绝缘气体、电气设备数字孪生与智能运维的研究。
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陈兴发（2000-），男（蒙古族），内蒙古兴安盟人，助理工程师，主要从事高压绝缘气体的研究。

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陈兴发（2000-），男（蒙古族），内蒙古兴安盟人，助理工程师，主要从事高压绝缘气体的研究。

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陈兴发（2000-），男（蒙古族），内蒙古兴安盟人，助理工程师，主要从事高压绝缘气体的研究。

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tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=EN, label=Table 1, caption=Basic properties of CF3SO2F, figureFileSmall=null, figureFileBig=null, tableContent=
气体GWP液化温度/℃相对SF6绝缘强度
CF3SO2F＜1000-221.41～1.49
SF624 300-641.00
), ArticleFig(id=1193616504747946998, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=CN, label=表1, caption=

CF3SO2F基本性质

, figureFileSmall=null, figureFileBig=null, tableContent=
气体GWP液化温度/℃相对SF6绝缘强度
CF3SO2F＜1000-221.41～1.49
SF624 300-641.00
), ArticleFig(id=1193616504819250167, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=EN, label=Table 2, caption=Structure parameters of CF3SO2F molecule, figureFileSmall=null, figureFileBig=null, tableContent=
化学键键长/Å化学键键角/(°)化学键键角/(°)
C1-S11.884F1-C1-F2110.062O1-S1-F4107.626
C1-F11.342F1-C1-F3109.941O2-S1-F4107.626
C1-F21.342F2-C1-F3109.941O1-S1-C1108.568
C1-F31.346F1-C1-S1109.773O2-S1-C1108.568
S1-O11.439F2-C1-S1109.773F4-S1-C195.704
S1-O21.439F3-C1-S1107.308
S1-F41.617O1-S1-O2124.838
), ArticleFig(id=1193616504886359032, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=CN, label=表2, caption=

CF3SO2F分子结构参数

, figureFileSmall=null, figureFileBig=null, tableContent=
化学键键长/Å化学键键角/(°)化学键键角/(°)
C1-S11.884F1-C1-F2110.062O1-S1-F4107.626
C1-F11.342F1-C1-F3109.941O2-S1-F4107.626
C1-F21.342F2-C1-F3109.941O1-S1-C1108.568
C1-F31.346F1-C1-S1109.773O2-S1-C1108.568
S1-O11.439F2-C1-S1109.773F4-S1-C195.704
S1-O21.439F3-C1-S1107.308
S1-F41.617O1-S1-O2124.838
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吸附构型化学键键长/Å键角/(°)
F-TOPS-F1.617—
C-S-F—95.458
O-TOPS-O1.441—
C-S-O—108.860
SO2F-TOPS-O11.439—
S-O21.442—
S-F1.617—
C-S-O1—108.968
C-S-O2—108.124
C-S-F—95.460
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3种吸附构型中CF3SO2F分子的形变情况

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吸附构型化学键键长/Å键角/(°)
F-TOPS-F1.617—
C-S-F—95.458
O-TOPS-O1.441—
C-S-O—108.860
SO2F-TOPS-O11.439—
S-O21.442—
S-F1.617—
C-S-O1—108.968
C-S-O2—108.124
C-S-F—95.460
), ArticleFig(id=1193616505167377403, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=EN, label=Table 4, caption=Adsorption energy of CF3SO2F on Al(111) surface, figureFileSmall=null, figureFileBig=null, tableContent=
吸附构型吸附能/eV吸附构型吸附能/eV
F-TOP-0.383SO2F-TOP2.013
O-TOP-0.354N-TOP-0.630
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CF3SO2F在Al(111)表面吸附的吸附能

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吸附构型吸附能/eV吸附构型吸附能/eV
F-TOP-0.383SO2F-TOP2.013
O-TOP-0.354N-TOP-0.630
), ArticleFig(id=1193616505272235005, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=EN, label=Table 5, caption=Charge transfer quanlity of CF3SO2F molecule adsorbed on Al(111) surface, figureFileSmall=null, figureFileBig=null, tableContent=
吸附构型电荷转移量/e吸附构型电荷转移量/e
F-TOP-0.077SO2F-TOP-0.103
O-TOP-0.072N-TOP-0.093
), ArticleFig(id=1193616505330955262, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=CN, label=表5, caption=

CF3SO2F分子在Al(111)表面吸附时的电荷转移量

, figureFileSmall=null, figureFileBig=null, tableContent=
吸附构型电荷转移量/e吸附构型电荷转移量/e
F-TOP-0.077SO2F-TOP-0.103
O-TOP-0.072N-TOP-0.093
), ArticleFig(id=1193616505393869823, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=EN, label=Table 6, caption=Decomposition reaction path and free energy of CF3SO2F, figureFileSmall=null, figureFileBig=null, tableContent=
分解路径反应式自由能/(kcal/mol)
P1CF3SO2F→CF3·+SO2F·68.58
P2CF3SO2F→CF3SO2·+F·81.37
P3CF3SO2F→CF3SOF·+O·92.77
P4CF3SO2F→CF2SO2F·+F·126.65
P5CF3SO2F→CF4+SO2-26.11
P6SO2F·→SO2+F·-0.15
P7CF3·+F·→CF4-0.05
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CF3SO2F分解反应路径及自由能

, figureFileSmall=null, figureFileBig=null, tableContent=
分解路径反应式自由能/(kcal/mol)
P1CF3SO2F→CF3·+SO2F·68.58
P2CF3SO2F→CF3SO2·+F·81.37
P3CF3SO2F→CF3SOF·+O·92.77
P4CF3SO2F→CF2SO2F·+F·126.65
P5CF3SO2F→CF4+SO2-26.11
P6SO2F·→SO2+F·-0.15
P7CF3·+F·→CF4-0.05
), ArticleFig(id=1193616505502920704, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=EN, label=Table 7, caption=Thermodynamic parameters of major molecules in the decomposition reaction of CF3SO2F, figureFileSmall=null, figureFileBig=null, tableContent=
主要分子ET/(kcal/mol)GT(298.15 K)/(kcal/mol)ETcorr(298.15 K)/(kcal/mol)
CF3SO2F-648 168.954-3.763-648 172.717
CF3SO2·+F·-648 084.157-7.189-648 091.346
CF3·+SO2F·-648 094.204-9.928-648 104.132
CF2SO2F·+F·-648 035.705-10.365-648 046.070
CF3SOF·+O·-648 070.363-9.587-648 079.950
CF4+SO2-648 191.445-7.377-648 198.822
2CF3SO2·-1 164 088.758-6.528-1 164 095.286
C2F6S2O4-1 164 126.8923.012-1 164 123.880
SO2F·-424 387.597-10.503-424 398.100
SO2+F·-424 387.735-10.519-424 398.254
CF3·+F·-289 874.855-6.706-289 881.561
CF4-289 874.894-6.716-289 881.610
), ArticleFig(id=1193616505570029569, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1193230823429210338, language=CN, label=表7, caption=

CF3SO2F分解反应中主要分子的热力学参数

, figureFileSmall=null, figureFileBig=null, tableContent=
主要分子ET/(kcal/mol)GT(298.15 K)/(kcal/mol)ETcorr(298.15 K)/(kcal/mol)
CF3SO2F-648 168.954-3.763-648 172.717
CF3SO2·+F·-648 084.157-7.189-648 091.346
CF3·+SO2F·-648 094.204-9.928-648 104.132
CF2SO2F·+F·-648 035.705-10.365-648 046.070
CF3SOF·+O·-648 070.363-9.587-648 079.950
CF4+SO2-648 191.445-7.377-648 198.822
2CF3SO2·-1 164 088.758-6.528-1 164 095.286
C2F6S2O4-1 164 126.8923.012-1 164 123.880
SO2F·-424 387.597-10.503-424 398.100
SO2+F·-424 387.735-10.519-424 398.254
CF3·+F·-289 874.855-6.706-289 881.561
CF4-289 874.894-6.716-289 881.610
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CF3SO2F气体与Al(111)表面相容性及其分解特性模拟
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陈兴发 1 , 郑宇 2 , 任书波 2 , 肖亚鹏 2 , 郝东昕 2
绝缘材料 | 环保绝缘气体专题 2025,58(2): 66-75
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绝缘材料 | 环保绝缘气体专题 2025, 58(2): 66-75
CF3SO2F气体与Al(111)表面相容性及其分解特性模拟
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陈兴发1, 郑宇2, 任书波2, 肖亚鹏2, 郝东昕2
作者信息
  • 1国网内蒙古东部电力有限公司建设分公司，内蒙古 呼和浩特 010020
  • 2武汉大学 电气与自动化学院，湖北 武汉 430072

    • 陈兴发（2000-），男（蒙古族），内蒙古兴安盟人，助理工程师，主要从事高压绝缘气体的研究。

通讯作者:

郑宇（1992-），男（汉族），湖北天门人，副教授，博士，主要从事环保绝缘气体、电气设备数字孪生与智能运维的研究。
Study on compatibility between CF3SO2F gas and Al(111) surface and its decomposition characteristics
Xingfa CHEN1, Yu ZHENG2, Shubo REN2, Yapeng XIAO2, Dongxin HAO2
Affiliations
  • 1Construction Branch of Inner Mongolia Power Co., Ltd., Hohhot 010020, China
  • 2School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China
出版时间: 2025-02-20 doi: 10.16790/j.cnki.1009-9239.im.2025.02.010
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摘要
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基于密度泛函理论研究CF3SO2F气体分子在Al(111)表面的吸附作用及其分解机理。通过计算CF3SO2F气体分子在Al(111)表面的吸附能、电荷转移、差分电荷密度、电子定域化函数（ELF）和态密度等数据，对二者之间的相容性进行理论分析。进一步建立CF3SO2F气体的分解路径理论计算模型，计算CF3SO2F气体在不同分解路径下的自由能，通过过渡态分析得到CF3SO2F气体主要的分解产物。结果表明：CF3SO2F气体在正常工况下与Al(111)表面具有良好的相容性，相互作用表现为物理吸附，CF3SO2F气体的典型分解气体产物主要包括CF4和SO2。研究结果可为评估新型环保绝缘气体CF3SO2F的气-固相容性及稳定性提供理论参考。

CF3SO2F气体  /  Al(111)表面  /  密度泛函理论  /  气固相容性  /  分解特性

The adsorption of CF3SO2F gas on the surface of Al(111) and its decomposition mechanism were studied based on density functional theory. The adsorption energy, charge transfer, differential charge density, electron localization function (ELF), and state density of CF3SO2F gas on the surface of Al(111) were calculated, and the compatibility between CF3SO2F gas and Al(111) surface was analyzed theoretically. Further, a theoretical calculation model of the decomposition path of CF3SO2F gas was established to calculate the free energy of CF3SO2F gas under different decomposition paths, and the main decomposition products of CF3SO2F gas were obtained through transition state analysis. The results show that CF3SO2F gas has good compatibility with Al(111) surface under normal operating conditions, and their interaction is physical adsorption. The typical decomposition gas products of CF3SO2F gas mainly include CF4 and SO2. The research results can provide theoretical reference for evaluating the gas-solid compatibility and stability of the new environmentally friendly insulating gas CF3SO2F.

CF3SO2F gas  /  Al(111) surface  /  density functional theory  /  gas-solid compatibility  /  decomposition characteristics
陈兴发, 郑宇, 任书波, 肖亚鹏, 郝东昕. CF3SO2F气体与Al(111)表面相容性及其分解特性模拟. 绝缘材料, 2025 , 58 (2) : 66 -75 . DOI: 10.16790/j.cnki.1009-9239.im.2025.02.010
Xingfa CHEN, Yu ZHENG, Shubo REN, Yapeng XIAO, Dongxin HAO. Study on compatibility between CF3SO2F gas and Al(111) surface and its decomposition characteristics[J]. Insulating Materials, 2025 , 58 (2) : 66 -75 . DOI: 10.16790/j.cnki.1009-9239.im.2025.02.010
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0 引言
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SF6气体具有稳定的物理化学性质、优异的绝缘性能和较强的灭弧能力，是一种优良的气体绝缘介质，广泛应用于气体绝缘电气设备中。然而SF6的全球升温潜势（GWP）为24 300，具有极强的温室效应[1-2]。因此，国内外学者致力于探索可替代SF6的新型环保绝缘气体，目前替代潜力较大的气体主要包括氟化腈、氟化酮以及氢氟烯烃类气体等[3]。三氟甲基磺酰氟（CF3SO2F）是其中一种新型环保绝缘气体，其基本性质如表1所示。现有研究表明，CF3SO2F的绝缘强度是SF6的1.41～1.49倍[4]，40%CF3SO2F/60%N2混合气体和45%CF3SO2F/55%CO2混合气体的绝缘强度与SF6气体相当，在电气设备中具有良好的应用前景[5]。CF3SO2F气体的沸点为-22℃[6]，相比其他新型环保绝缘气体（如C4F7N等）更易于满足在寒冷地区的使用条件。万旭昊等[7]基于第一性原理计算评估了CF3SO2F气体与常见金属、环氧树脂的相容性，并通过热加速试验验证了CF3SO2F与金属具有优良的相容性。吕浥尘等[8]通过试验证明了CF3SO2F与5种常见吸附剂的相容性良好，整体相容性优于C4F7N与5种常见吸附剂的相容性。目前关于CF3SO2F气体与电力设备金属材料的相容性及其分解特性方面的相关研究成果还较为缺乏，特别是理论分析方面的内容较少。
国内学者近年来针对C4F7N气体研究了其气-固相容性和分解特性，可为CF3SO2F气体的气-固相容性和分解特性研究提供参考。ZHANG Xiaoxing等[9]通过计算C4F7N与Cu(111)和Al(111)表面相互作用中的电荷转移、吸附能、差分电荷密度和态密度等参数，揭示了C4F7N在Cu(111)和Al(111)表面的解离吸附机理，发现C4F7N在Cu(111)和Al(111)表面上的吸附能均低于0.8 eV，即它们之间的相互作用较弱，C4F7N与铜和铝的相容性良好，且C4F7N与铝的相容性优于其与铜的相容性。此外，通过实验证明C4F7N/N2与加热的铜之间的相容性较差，而与铝之间的相容性较好[10]。CHEN Li等[11]基于密度泛函理论（DFT）对C4F7N的可能分解途径和产物进行了模拟，并开展了过渡态分析，比较了几种可能的分解反应的难易程度，揭示了C4F7N最易分解的途径。由此可见，基于密度泛函理论对环保绝缘气体的气-固相容性和分解特性进行研究具有可行性。
本文基于密度泛函理论研究CF3SO2F气体分子在Al(111)表面的吸附作用及其分解机理。通过计算CF3SO2F气体分子在Al(111)表面的吸附能、电荷转移、差分电荷密度、电子定域化函数（ELF）和态密度等数据，对二者之间的相容性进行理论分析。进一步建立CF3SO2F气体的分解路径理论计算模型，计算CF3SO2F气体在不同分解路径下的自由能，通过过渡态分析得到CF3SO2F气体最有可能的分解产物类型。研究结果可为CF3SO2F气体在电气设备中的应用提供理论参考。
1 CF3SO2F气-固相容理论计算及分析
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为分析CF3SO2F气体分子与Al(111)表面的相互作用，基于密度泛函理论使用DMol3模块进行吸附特性计算。DMol3模块中实现的数值基组比传统的高斯函数更加完整，可以最小化甚至消除基组叠加误差（BSSE）。计算过程中交换关联能的处理选择广义梯度近似泛函（GGA）的Perdew-Burke-Ernzerhof （PBE）方法，该方法在对固体材料及其表面的交换关联能进行计算时能够保证极高的精确度。为了进一步优化计算的精确度，通过引入Grimme方案来描述弱相互作用，如范德华力等。采用密度泛函半核赝势（DSPP）来作近似处理，展开价电子波函数的基组选择为双数值加极化（DNP）4.4。全局原子轨道截断半径设置为4.5 Å，布里渊区积分点采用Monkhorst-Pack方法并基于4×4×1的K点网格进行计算，在计算中考虑自旋极化。计算时Hartree最大能量变化的收敛阈值设置为1.0×10-5 Ha，最大力的收敛阈值设置为0.002 Ha/Å，最大位移的收敛阈值设置为0.005 Å。
1.1 吸附模型
首先从晶体库中导入Al晶胞的初始结构，其初始晶格常数为4.05 Å。经过密度泛函理论计算，得到优化后Al晶胞的晶格参数为4.045 Å。在Al晶胞中Al(111)的表面能为0.76 eV[12]，相比于Al(001)和Al(110)其表面能较低，说明Al(111)表面更易发生反应。因此，本文主要研究CF3SO2F气体分子在Al(111)表面的吸附。创建的Al(111)表面模型如图1所示。
基于Al(111)表面创建一个具有4层原子的4×4超晶胞模型，并在Al(111)的吸附表面设置20 Å的真空层，用于消除上层结构原子对吸附在Al(111)表面的CF3SO2F气体分子的影响。为得到更加稳定的结构，对模型以4×4×1的K点网格进行结构优化，得到能量最低的构型，如图2所示。基于优化后的 Al(111)模型，计算气-固界相互作用中的态密度、差分电荷密度等参数并进行布局分析。
在MS软件中搭建CF3SO2F气体分子模型并进行结构优化，得到如图3所示构型。结构优化后CF3SO2F分子的键长、键角等分子结构参数如表2所示。
由表2可知，CF3SO2F分子中最长化学键C1-S1的键长为1.884 Å。基于结构优化后的CF3SO2F分子计算其态密度、差分电荷密度等参数并进行轨道分析和布局分析。
由分子轨道理论可知，若最低未占分子轨道（LUMO）和最高占据分子轨道（HOMO）上的电荷密度越大，则该位置活性越强，越容易与其他物质发生反应[13]。因此对CF3SO2F分子进行轨道分析，得到其HOMO和LUMO波函数分布如图4所示。
分析图4可知，CF3SO2F分子的HOMO和LUMO上电荷密度主要集中于S原子及与其成键的两个O原子和F原子附近。因此，CF3SO2F分子中上述4个原子附近具有较强的反应活性，更有可能与Al(111)表面发生化学吸附。
基于优化后的Al(111)表面模型和CF3SO2F分子模型，考虑CF3SO2F分子的反应活性，建立如图5所示的3种初始吸附构型。图5(a)所示F-TOP吸附构型为CF3SO2F分子以F原子吸附于Al(111)表面顶位，图5(b)所示O-TOP吸附构型为CF3SO2F分子以O原子吸附于Al(111)表面顶位，图5(c)所示SO2F-TOP吸附构型为CF3SO2F分子以两个O原子和F原子共同构成的面吸附于Al(111)表面。将吸附体系的初始吸附距离均设置为2.5 Å。
图6为CF3SO2F分子在Al(111)表面吸附后的构型，3种吸附构型中CF3SO2F气体分子的结构参数如表3所示。
从图6和表3可以看出，在吸附作用后CF3SO2F气体分子将远离Al(111)表面，且CF3SO2F分子结构参数变化小于0.4%，并未发生明显形变，故CF3SO2F分子不会被Al(111)表面吸附或者被分解，二者具有良好的相容性。为了进一步探究CF3SO2F与Al(111)表面之间的相容性，需要计算吸附反应后的吸附能、电荷转移量、电子定域化函数、差分电荷密度、态密度等参数。
1.2 计算结果及分析
1.2.1 吸附能
吸附能（Ead）表示物质吸附到表面时所释放的能量，计算公式如（1）所示。
Ead=Egasmolecule/metal-Emetal-Egasmolecule
式（1）中：Ead为吸附能；Egasmolecule/metal为CF3SO2F分子在Al(111)表面吸附构型的总能量；Emetal为未吸附时Al(111)表面的总能量；Egasmolecule为未吸附时CF3SO2F分子的总能量。
Ead＞0表示吸附过程中需要外界提供能量，反应难以发生；Ead＜0则表示吸附过程中向外界释放能量，反应容易发生。Ead的绝对值越小表示反应越容易发生。研究表明，当Ead的绝对值小于0.8 eV时，气-固表面的吸附作用为物理吸附，作用力以范德华力为主；当吸附能绝对值大于0.8 eV时，吸附作用属于化学吸附[9]。
为了探究CF3SO2F分子与Al(111)表面之间吸附作用的性质，计算了3种吸附构型下的吸附能，结果如表4所示。其中N-TOP吸附构型为参考项，即C4F7N气体N原子吸附于Al(111)表面顶位时的吸附能[13]。由表4可知，在F-TOP、O-TOP两种构型的吸附作用下，吸附能绝对值均小于0.8 eV，说明这两种吸附作用为物理吸附，作用力以范德华力为主，且相互作用弱于C4F7N气体与Al(111)表面的相互作用。而SO2F-TOP构型下吸附能为2.01 eV，表示该反应难以自然发生。
1.2.2 电荷转移量
为了探究CF3SO2F分子与Al(111)表面之间的电荷转移情况，对3种吸附构型进行Mulliken电荷分析。电荷转移量（Qt）计算公式如式（2）所示。
Qt=QCF3SO2F-QCF3SO2F/Al(111)
式（2）中：QCF3SO2F为吸附前CF3SO2F分子的总电荷；QCF3SO2F/Al(111)为吸附后CF3SO2F分子的总电荷。
Qt＞0表示电子从CF3SO2F分子转移至Al(111)表面；Qt＜0表示电子从Al(111)表面转移至CF3SO2F分子。Qt的绝对值越小表示气-固表面之间的相互作用越弱。计算得到3种吸附构型下电荷转移量如表5所示，其中N-TOP吸附构型为参考项，即C4F7N以N原子吸附于Al(111)表面顶位时的电荷转移量[11]。
由表5数据可知，在3种吸附构型中CF3SO2F气体分子与Al(111)表面之间的电荷转移均为电子从Al(111)表面转移至CF3SO2F分子，且在F-TOP、O-TOP两种吸附构型的吸附作用下，电荷转移量的绝对值均小于0.093 e，表明CF3SO2F气体分子与 Al(111)表面之间的相互作用弱于C4F7N气体，即CF3SO2F气体分子与Al(111)表面之间的相容性理论上优于C4F7N气体。尽管SO2F-TOP吸附构型下的电荷转移量较大，但其转移电荷为3个原子共同作用于Al(111)表面的结果，且该吸附反应难以自然发生，因此并不影响前述分析。
1.2.3 电子定域化函数
电子定域化函数可以在三维实空间中呈现不同位置的电子定域情况，是量子化学领域探索电子结构特征时广泛使用的方法。通过电子定域化函数可以图形化显示CF3SO2F气体分子与Al(111)表面之间的电子结构特征，进而判断吸附过程中是否有化学键的形成，判断过程可使用CASTEP模块进行相关计算。泛函选择为广义梯度近似（GGA-PBE）方法，引入Grimme方案来描述弱相互作用，并在计算中考虑自旋极化。截断能选取为600.00 eV，布里渊区积分点采用Monkhorst-Pack方法基于4×4×1的K点网格进行计算，赝势选择为超软赝势（OTFG ultrasoft）。计算得到3种吸附构型的电子定域化函数图形化结果，如图7所示，图7中显示范围为（0～1）e/Å3。由图7可以看出，在3种吸附构型中CF3SO2F气体分子和Al(111)表面之间均存在明显的电子离域区，表明CF3SO2F分子与Al(111)表面之间并没有新的化学键形成，进一步证明了CF3SO2F与Al(111)之间具有较好的相容性。
1.2.4 差分电荷密度
通过差分电荷密度（Δρ）可以揭示CF3SO2F分子吸附于Al(111)表面时电荷密度的变化情况，其计算公式如式（3）所示。
Δρ=ρCF3SO2F/Al(111)-ρCF3SO2F-ρAl(111)
式（3）中：ρCF3SO2F/Al(111)为吸附后体系总电荷密度；ρCF3SO2F和ρAl(111)分别为未吸附时CF3SO2F分子和 Al(111)表面的电荷密度。
对计算后的结果建立等位面，显示差分电荷密度的二维切片。通过调整电荷密度显示范围，得到3种吸附构型在-0.01～0.01 e/Å3和-0.05～0.05 e/Å3两种不同显示范围内的电荷密度变化情况分别如图8(a)～(c)和图8(d)～(f)所示。其中电荷密度的减少用蓝色区域表示，电荷密度的增加用红色区域表示。
由图8可以看出，当差分电荷密度图显示范围为-0.01～0.01 e/Å3时，在CF3SO2F分子与Al(111)表面之间电荷密度有变化，但变化并不大。当显示范围调整至-0.05～0.05 e/Å3时，在3种吸附构型中均未显示出电荷密度变化的情况，证明CF3SO2F分子与Al(111)之间的电荷转移并不明显，其相互作用较弱，难以形成化学吸附。
1.2.5 态密度
对3种吸附构型的吸附气体分子和Al(111)表面进行总态密度（DOS）和分波态密度（PDOS）分析，揭示吸附体系的电子结构性质，计算结果如图9所示。
由图9(a)～(c)可知，吸附后体系的总态密度在 -11～-5 eV区间明显增大，而在其他能级区间并无较大变化。分析图9(d)～(f)中PDOS图可知，F-TOP吸附构型中增加的态密度主要由F原子的2p轨道与Al原子的3s和3p轨道电子共同决定，O-TOP和SO2F-TOP吸附构型中增加的态密度主要由O原子的2p轨道与Al原子的3s和3p轨道电子共同决定。在F-TOP吸附构型下，F原子电子轨道和Al原子电子轨道并没有明显的重叠，表明F原子和Al原子之间相互作用较弱。在O-TOP和SO2F-TOP构型下，距离吸附表面最近的O原子2s和2p轨道与Al原子的3s和3p轨道略有重叠，表明O原子和Al原子的电子轨道有可能会相互作用产生轨道杂化。
综合上述计算结果，可以得出CF3SO2F气体与Al(111)表面的相互作用为较弱的物理吸附，相互作用最强的吸附构型为F-TOP，仍弱于C4F7N气体与Al(111)表面的相互作用，表明CF3SO2F气体与 Al(111)表面的相容性优于C4F7N气体。万旭昊等[7]通过热加速试验验证了CF3SO2F气体与Al(111)金属之间存在良好的相容性，验证了本文计算结果的可靠性。
2 CF3SO2F分解特性理论计算及分析
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基于密度泛函理论研究了CF3SO2F的7种分解路径，并计算各路径的反应自由能。对于存在过渡态的反应路径进行过渡态搜索，求解出化学反应中的能量势垒。最终判断各路径反应的难易程度，预测最有可能产生的分解产物，为CF3SO2F气体的稳定性评估提供参考。
2.1 CF3SO2F气体分解路径
为了得到CF3SO2F分子的分解路径，首先通过分析CF3SO2F分子的键级来判断CF3SO2F各部位的反应活性。键级表示原子间化学键的相对强度，可以用来描述两个原子之间成键的强度[14-15]。键级大意味着键能大，化学键难以断裂，相应地键级小的化学键则更容易断裂。图10为计算得到的CF3SO2F分子的键级。从图10可知，化学键C1-S1的键级最小为0.919，因而分解时最先断裂。而两个S-O化学键的键级最大，最难断裂，因此可假设CF3SO2F分子在分解反应中主要断裂的化学键有C-S、C-F、和S-F。
基于CF3SO2F的分子轨道和键级分析结果假设了CF3SO2F分子的7种分解路径，包括CF3SO2F分子初步解离为自由基的路径和部分自由基复合的反应路径，如表6所示。
为计算上述反应过程中的自由能，首先通过DMol3模块应用DFT理论中的B3LYP方法对所有的反应物和生成物进行结构优化，获得主要分子的结构、振动频率和能量信息。基于结构优化后的反应物和生成物进行振动分析计算，得到主要分子的热力学参数，如表7所示。
表7中ET为反应物（生成物）体系的总能量；GT为298.15 K时标准热力学量的有限温度校正值； ETcorr为298.15 K时体系总能量的限定温度修正值，其计算公式如式（4）所示。
ETcorr=ET+GT
反应自由能的计算公式如式（5）所示。
ΔGreaction=ETcorr(product)-ETcorr(reactant)
式（5）中：ΔGreaction为反应自由能；ETcorr(product)为生成物分子总能量；ETcorr(reactant)为反应物分子总能量。
将表7中的数据代入式（5）即可得出CF3SO2F每种反应路径的自由能，如表6所示。自由能为正值表示该反应在标准温度下难以自发进行。
表6中P1～P4路径为CF3SO2F分子初步解离为自由基的反应，其中P1路径分解反应的自由能最低，而P4路径分解反应的自由能最高，表明P1路径的C-S键断裂时所需能量最低，为68.58 kcal/mol。而P4路径中C-F键断裂时所需能量最高，为126.65 kcal/mol，因而该路径分解反应最难发生。
P5路径为CF3SO2F分解为CF4和SO2两种产物的过程，自由能为-26.11 kcal/mol，证明该反应较容易发生。但是该反应过程存在过渡态，所以还应当考虑反应过程所存在的能量势垒。
P6、P7路径为初步解离形成的自由基再次进行复合或分解反应的过程，而且自由能均为负值，证明反应比较容易进行。以上表明由CF3SO2F初步解离产生的SO2F、CF3、F等自由基可进一步发生反应，形成SO2、CF4等成分。
2.2 结果及分析
对列出的7种反应路径使用DMol3模块基于线性同步变换（LST）/二次同步变换（QST）的方法搜索过渡态并寻找反应过程中的能量势垒。完整的LST/QST是在单个LST极大值化计算的基础上重复应用共轭梯度法与QST极大值法进行优化，来确定过渡态结构[16-18]。
结果表明，只有P5反应路径（CF3SO2F→CF4+SO2）有过渡态的存在，因此对P5路径反应进行过渡态分析，获得过渡态（TS）的结构如图11所示。
对过渡态结构进行振动分析，得到生成物CF4和SO2所有稳定点的振动频率如下：-475.01、59.07、94.29、158.85、246.10、266.44、284.59、344.14、456.08、533.62、548.39、559.88、669.08、921.64、1 160.63、1 291.04、1 353.14、1 384.32 cm-1。从数据中可以看出，TS结构振动频率中只有1个虚频（-475.01 cm-1），证明有真正的过渡态存在。
对应虚频的振动模型如图12的TS1构型所示，TS1构型中F4-S1键在伸缩振动时有断裂的趋势，并且F4原子趋向C1原子，这种构型是CF3SO2F→CF4+SO2反应中能量较高的过渡态形式。
基于反应物、生成物和搜索到的过渡态分析了P5路径的能量变化，结果如图13所示。由图13可知，在CF3SO2F分解为CF4和SO2的过程中，由于存在能量较高的过渡态，反应过程中需要突破61.55 kcal/mol的能量势垒，由此可以结合阿伦尼乌斯定理，从理论上估算出该过程CF3SO2F的分解温度约为350℃，这与实验室开展的热分解试验结果相符。文献[19]通过CF3SO2F气体在电晕放电条件下的分解特性试验表明，其主要分解产物包含CF4和SO2等气体，间接证明了本文计算方法及结果的可靠性。
3 结论
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（1）CF3SO2F分子吸附于Al(111)表面时，吸附能和电荷转移均不满足形成化学键的条件，在CF3SO2F气体分子与Al(111)表面之间存在明显的电荷离域区，且CF3SO2F气体分子与Al(111)表面之间的电荷密度变化较小，不足以形成化学键。以上结果证明二者之间的相互作用力较弱，CF3SO2F气体与Al(111)表面之间具有良好的相容性，相互作用为物理吸附，相互作用力以范德华力为主。
（2）在CF3SO2F气体的7种分解反应路径中，CF3SO2F→CF4+SO2反应最容易进行，但是由于存在过渡态，需要突破61.55 kcal/mol的能量势垒才能发生；其次CF3SO2F→SO2F·+CF3·反应也较容易发生，反应自由能为68.58 kcal/mol，并且生成的CF3·、SO2F·自由基后续可自发进行分解或复合反应，生成CF4和SO2气体，因此CF3SO2F分解产物中CF4、SO2含量较高。
基金
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  • 国家自然科学基金青年项目(52107161)
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.2025.02.010
  • 接收时间：2024-08-26
  • 首发时间：2025-11-06
  • 出版时间：2025-02-20
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  • 收稿日期：2024-08-26
  • 修回日期：2024-09-06
基金
国家自然科学基金青年项目(52107161)
作者信息
    1国网内蒙古东部电力有限公司建设分公司，内蒙古 呼和浩特 010020
    2武汉大学 电气与自动化学院，湖北 武汉 430072

通讯作者:

郑宇（1992-），男（汉族），湖北天门人，副教授，博士，主要从事环保绝缘气体、电气设备数字孪生与智能运维的研究。
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https://castjournals.cast.org.cn/joweb/jycl/CN/10.16790/j.cnki.1009-9239.im.2025.02.010
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2种不同金属材料的力学参数
科
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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