高等学校化学学报 ›› 2015, Vol. 36 ›› Issue (9): 1771.doi: 10.7503/cjcu20150144
收稿日期:
2015-02-11
出版日期:
2015-09-10
发布日期:
2015-08-21
作者简介:
联系人简介: 吴德印, 男, 博士, 教授, 主要从事物理化学和谱学电化学理论研究. E-mail:基金资助:
PAN Wenbo, LI Mingxue, SU Yaqiong, WU Deyin*(), TIAN Zhongqun
Received:
2015-02-11
Online:
2015-09-10
Published:
2015-08-21
Contact:
WU Deyin
E-mail:dywu@xmu.edu.cn
Supported by:
摘要:
通过密度泛函理论(DFT)计算了锂硫电池中多硫阴离子 (Sn2-)和碳酸乙烯酯(EC)的2种反应机理, 并对其反应物和主要产物的拉曼光谱进行了理论分析. 计算结果表明, 2种反应路径中, (Sn2-)进攻EC分子烷基碳所需活化能和Gibbs自由能均较低. 多硫基团有很强的拉曼特征谱峰, 与EC分子相关的部分拉曼谱亦发生显著变化. 锂离子的存在影响反应产物的结构和拉曼光谱. 密度泛函理论计算提供了锂硫电池中锂、 多硫阴离子和电解液反应前后的结构变化和反应信息.
中图分类号:
TrendMD:
潘文博, 李明雪, 苏亚琼, 吴德印, 田中群. 锂硫电池中碳酸乙烯酯与硫簇反应拉曼光谱的理论研究. 高等学校化学学报, 2015, 36(9): 1771.
PAN Wenbo, LI Mingxue, SU Yaqiong, WU Deyin, TIAN Zhongqun. Theoretical Study of Reactions Between Polysulfides and Ethylene Carbonate and Raman Spectra in Lithium-sulfur Battery†. Chem. J. Chinese Universities, 2015, 36(9): 1771.
Parameter | EC | Li+(EC) | ||||
---|---|---|---|---|---|---|
6-311++G(d,p) | Expt.(crys)[ | Expt.(MW)[ | aug-cc-pVDZ[ | 6-311++G(d,p) | ||
Bond length/nm | C=O | 0.1188 | 0.1203 | 0.1200 | 0.1203 | 0.1208 |
C3—O | 0.1361 | 0.1342 | 0.1358 | 0.1370 | 0.1333 | |
C—O | 0.1437 | 0.1457 | 0.1428 | 0.1440 | 0.1456 | |
C—C | 0.1529 | 0.1522 | 0.1540 | 0.1520 | 0.1531 | |
C—H | 0.1089 | 0.1091 | 0.1095 | 0.1090 | 0.1089 | |
Bending angle/(°) | O=C—O | 124.9 | 124.2 | 124.2 | 124.0 | |
C—O—C | 109.4 | 108.7 | 109.5 | 108.4 | 109.3 | |
O—C—O | 110.1 | 111.7 | 110.4 | 110.4 | 112.4 | |
C—C—O | 102.6 | 102.2 | 102.4 | 102.5 | 102.6 | |
H—C—H | 109.9 | 110.8 | 114.0 | 110.6 | ||
Dihedral angle/(°) | O=C—O—C | -171.7 | -171.3 | -171.5 | 170.6 | 179.9 |
C—O—C—C | -20.0 | -21.3 | -20.2 | 22.9 | -16.3 | |
O—C—C—O | 23.5 | 24.8 | 23.9 | 27.2 | 19.1 | |
O—C—O—C | 8.3 | 8.7 | 8.5 | 9.4 | 6.7 |
Table 1 Comparison of theoretical and experimental geometrical parameters for EC and Li+(EC)
Parameter | EC | Li+(EC) | ||||
---|---|---|---|---|---|---|
6-311++G(d,p) | Expt.(crys)[ | Expt.(MW)[ | aug-cc-pVDZ[ | 6-311++G(d,p) | ||
Bond length/nm | C=O | 0.1188 | 0.1203 | 0.1200 | 0.1203 | 0.1208 |
C3—O | 0.1361 | 0.1342 | 0.1358 | 0.1370 | 0.1333 | |
C—O | 0.1437 | 0.1457 | 0.1428 | 0.1440 | 0.1456 | |
C—C | 0.1529 | 0.1522 | 0.1540 | 0.1520 | 0.1531 | |
C—H | 0.1089 | 0.1091 | 0.1095 | 0.1090 | 0.1089 | |
Bending angle/(°) | O=C—O | 124.9 | 124.2 | 124.2 | 124.0 | |
C—O—C | 109.4 | 108.7 | 109.5 | 108.4 | 109.3 | |
O—C—O | 110.1 | 111.7 | 110.4 | 110.4 | 112.4 | |
C—C—O | 102.6 | 102.2 | 102.4 | 102.5 | 102.6 | |
H—C—H | 109.9 | 110.8 | 114.0 | 110.6 | ||
Dihedral angle/(°) | O=C—O—C | -171.7 | -171.3 | -171.5 | 170.6 | 179.9 |
C—O—C—C | -20.0 | -21.3 | -20.2 | 22.9 | -16.3 | |
O—C—C—O | 23.5 | 24.8 | 23.9 | 27.2 | 19.1 | |
O—C—O—C | 8.3 | 8.7 | 8.5 | 9.4 | 6.7 |
Modea | 6-311++G(d,p) | Scaled | Expt.[ | aug-cc-pVDZ[ | 1019AR/(nm4·kg-1) | PED(%)b |
---|---|---|---|---|---|---|
ν1(b) | 3135 | 3031 | 3011 | 3205 | 46.6 | νCH2(100) |
ν2(a) | 3123 | 3020 | 3004 | 3194 | 57.6 | νCH2(86) |
ν3(b) | 3058 | 2957 | 3000 | 3112 | 18.3 | νCH2(100) |
ν4(a) | 3054 | 2953 | 2990 | 3109 | 132.3 | νCH2(86) |
ν5(a) | 1895 | 1860 | 1868 | 1898 | 10.4 | ν(C=O) (86) |
ν6(a) | 1529 | 1500 | 1570 | 1546 | 2.5 | sciCH2(99) |
ν7(b) | 1521 | 1492 | 1480 | 1539 | 6.3 | sciCH2(98) |
ν8(b) | 1400 | 1373 | 1421 | 1421 | 0.6 | ωCH2(81) |
ν9(a) | 1386 | 1360 | 1386 | 1420 | 2.6 | ωCH2(87) |
ν10(a) | 1245 | 1222 | 1223 | 1271 | 4.4 | τCH2(91) |
ν11(a) | 1238 | 1214 | 1218 | 1267 | 4.6 | τCH2(79) |
ν12(a) | 1154 | 1132 | 1157 | 1175 | 0.2 | rockCH2(95) |
ν13(b) | 1115 | 1070 | 1125 | 1138 | 0.4 | ν(C—O)(59) |
β(C=O)(12) | ||||||
ν14(a) | 1090 | 1094 | 1090 | 1123 | 1.4 | ν(C—O)(76) |
ν(C—C)(14) | ||||||
ν15(b) | 1051 | 1031 | 1087 | 1079 | 0.1 | ν(C—O)(72) |
ν16(a) | 964 | 946 | 960 | 991 | 4.5 | ν(C—C)(62) |
ν17(a) | 891 | 874 | 891 | 895 | 0.9 | R breathing |
ν18(b) | 889 | 872 | 881 | 919 | 8.3 | rockCH2(52) |
ν19(b) | 772 | 758 | 768 | 779 | 0.3 | β(C=O)(97) |
ν20(a) | 718 | 704 | 715 | 719 | 3.7 | νR(68) |
ν21(b) | 691 | 678 | 673 | 673 | 1.6 | τR(62) |
ν22(b) | 523 | 513 | 527 | 527 | 0.3 | γ(C=O)(70) |
ν23(a) | 187 | 184 | 227 | 227 | 0.2 | τR(97) |
ν24(b) | 178 | 175 | 184 | 184 | 0.2 | τR(97.3) |
Table 2 Calculated frequencies, Raman activity(AR) and assignment of EC along with the reference dataa
Modea | 6-311++G(d,p) | Scaled | Expt.[ | aug-cc-pVDZ[ | 1019AR/(nm4·kg-1) | PED(%)b |
---|---|---|---|---|---|---|
ν1(b) | 3135 | 3031 | 3011 | 3205 | 46.6 | νCH2(100) |
ν2(a) | 3123 | 3020 | 3004 | 3194 | 57.6 | νCH2(86) |
ν3(b) | 3058 | 2957 | 3000 | 3112 | 18.3 | νCH2(100) |
ν4(a) | 3054 | 2953 | 2990 | 3109 | 132.3 | νCH2(86) |
ν5(a) | 1895 | 1860 | 1868 | 1898 | 10.4 | ν(C=O) (86) |
ν6(a) | 1529 | 1500 | 1570 | 1546 | 2.5 | sciCH2(99) |
ν7(b) | 1521 | 1492 | 1480 | 1539 | 6.3 | sciCH2(98) |
ν8(b) | 1400 | 1373 | 1421 | 1421 | 0.6 | ωCH2(81) |
ν9(a) | 1386 | 1360 | 1386 | 1420 | 2.6 | ωCH2(87) |
ν10(a) | 1245 | 1222 | 1223 | 1271 | 4.4 | τCH2(91) |
ν11(a) | 1238 | 1214 | 1218 | 1267 | 4.6 | τCH2(79) |
ν12(a) | 1154 | 1132 | 1157 | 1175 | 0.2 | rockCH2(95) |
ν13(b) | 1115 | 1070 | 1125 | 1138 | 0.4 | ν(C—O)(59) |
β(C=O)(12) | ||||||
ν14(a) | 1090 | 1094 | 1090 | 1123 | 1.4 | ν(C—O)(76) |
ν(C—C)(14) | ||||||
ν15(b) | 1051 | 1031 | 1087 | 1079 | 0.1 | ν(C—O)(72) |
ν16(a) | 964 | 946 | 960 | 991 | 4.5 | ν(C—C)(62) |
ν17(a) | 891 | 874 | 891 | 895 | 0.9 | R breathing |
ν18(b) | 889 | 872 | 881 | 919 | 8.3 | rockCH2(52) |
ν19(b) | 772 | 758 | 768 | 779 | 0.3 | β(C=O)(97) |
ν20(a) | 718 | 704 | 715 | 719 | 3.7 | νR(68) |
ν21(b) | 691 | 678 | 673 | 673 | 1.6 | τR(62) |
ν22(b) | 523 | 513 | 527 | 527 | 0.3 | γ(C=O)(70) |
ν23(a) | 187 | 184 | 227 | 227 | 0.2 | τR(97) |
ν24(b) | 178 | 175 | 184 | 184 | 0.2 | τR(97.3) |
Species | Structure | Charge distribution | ||||
---|---|---|---|---|---|---|
Bond length/nm | Bending angle/(°) | S1 | S2 | S3 | S4 | |
0.2220 | -1.00 | -1.00 | ||||
0.2151 | 110.5 | -1.05 | -0.34 | -0.61 | ||
0.2127 | 111.4 | -0.61 | -0.39 | -0.39 | -0.61 |
Table 3 Structure parameters and NBO charge distribution of polysulfide anions at the PCM-B3LYP/6-311++G(d,p) level
Species | Structure | Charge distribution | ||||
---|---|---|---|---|---|---|
Bond length/nm | Bending angle/(°) | S1 | S2 | S3 | S4 | |
0.2220 | -1.00 | -1.00 | ||||
0.2151 | 110.5 | -1.05 | -0.34 | -0.61 | ||
0.2127 | 111.4 | -0.61 | -0.39 | -0.39 | -0.61 |
Fig.3 Reaction activation energies and Gibbs free energies(kJ/mol) for nucleophilic attack of S22- at the carbonyl and ethyl carbon atoms of EC calculated at the PCM-B3LYP/6-311++G(d,p) level
Species | Attacking ethyl carbon | Attacking carbonyl carbon | ||||||
---|---|---|---|---|---|---|---|---|
ΔHact,1 | ΔGact,1 | ΔHr,1 | ΔGr,1 | ΔHact,2 | ΔGact,2 | ΔHr,2 | ΔGr,2 | |
40.9 | 77.4 | -116.0 | -85.4 | 71.3 | 112.5 | 68.8 | 103.3 | |
53.7 | 93.3 | -80.0 | -43.5 | 116.6 | 163.5 | 116.2 | 156.6 | |
62.4 | 100.9 | -60.4 | -24.9 | 135.6 | 187.3 | 141.0 | 178.2 |
Table 4 Reaction activation energies, enthalpies and Gibbs free energies(kJ/mol) for nucleophilic attack of polysulfide anions S2-n(n=2—4) at the carbonyl and ethyl carbon atoms of EC calculated at the PCM-B3LYP/6-311++G(d,p) level
Species | Attacking ethyl carbon | Attacking carbonyl carbon | ||||||
---|---|---|---|---|---|---|---|---|
ΔHact,1 | ΔGact,1 | ΔHr,1 | ΔGr,1 | ΔHact,2 | ΔGact,2 | ΔHr,2 | ΔGr,2 | |
40.9 | 77.4 | -116.0 | -85.4 | 71.3 | 112.5 | 68.8 | 103.3 | |
53.7 | 93.3 | -80.0 | -43.5 | 116.6 | 163.5 | 116.2 | 156.6 | |
62.4 | 100.9 | -60.4 | -24.9 | 135.6 | 187.3 | 141.0 | 178.2 |
Fig.5 Reaction activation energies and Gibbs free energies(kJ/mol) for nucleophilic attack of S22- at the carbonyl and ethyl carbon atoms of Li+EC calculated at the PCM-B3LYP/6-311++G(d,p) level
Species | Attacking ethyl carbon | Attacking carbonyl carbon | ||||||
---|---|---|---|---|---|---|---|---|
ΔHact,1 | ΔGact,1 | ΔHr,1 | ΔGr,1 | ΔHact,2 | ΔHr,2 | ΔGact,2 | ΔGr,2 | |
21.8 | 61.1 | -168.0 | -112.5 | 28.9 | -41.2 | 78.7 | 53.1 | |
34.3 | 78.5 | -131.6 | -81.7 | 77.7 | 203.1 | 132.6 | 62.5 | |
42.8 | 86.7 | -256.1 | -57.5 | 114.2 | 41.2 | 165.8 | 91.5 |
Table 5 Reaction activation energies, enthalpies and Gibbs free energies(kJ/mol) for nucleophilic attack of polysulfides anions S2-n(n=2—4) at the carbonyl and ethyl carbon atoms of Li+(EC) calculated at the PCM-B3LYP/6-311++G(d,p) level
Species | Attacking ethyl carbon | Attacking carbonyl carbon | ||||||
---|---|---|---|---|---|---|---|---|
ΔHact,1 | ΔGact,1 | ΔHr,1 | ΔGr,1 | ΔHact,2 | ΔHr,2 | ΔGact,2 | ΔGr,2 | |
21.8 | 61.1 | -168.0 | -112.5 | 28.9 | -41.2 | 78.7 | 53.1 | |
34.3 | 78.5 | -131.6 | -81.7 | 77.7 | 203.1 | 132.6 | 62.5 | |
42.8 | 86.7 | -256.1 | -57.5 | 114.2 | 41.2 | 165.8 | 91.5 |
Fig.7 Optimized structures(A1—A3) and simulated Raman spectra(B1—B3) of isomerization products calculated at the PCM-B3LYP/6-311++G(d,p) level(A1), (B1) Ring-Li+(EC)S22-; (A2), (B2) ring-Li+(EC)S32-; (A3), (B3) ring-Li+(EC)S42-.
Reaction | ΔH/(kJ·mol-1) | ΔS/(J·mol-1·K-1) | ΔG/(kJ·mol-1) |
---|---|---|---|
Li+(EC) | -18.1 | -17.8 | -12.8 |
Li+(EC) | -18.6 | -26.5 | -10.7 |
Li+(EC) | -14.3 | -37.9 | -3.0 |
Table 6 Enthalpies and Gibbs free energies for isomerization products calculated at the PCM-B3LYP/6-311++G(d,p) level
Reaction | ΔH/(kJ·mol-1) | ΔS/(J·mol-1·K-1) | ΔG/(kJ·mol-1) |
---|---|---|---|
Li+(EC) | -18.1 | -17.8 | -12.8 |
Li+(EC) | -18.6 | -26.5 | -10.7 |
Li+(EC) | -14.3 | -37.9 | -3.0 |
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