Surface for methane combustion: O(3P)+CH4→OH+CH3

doi:10.1088/1674-1056/ab90f5

中国物理B ›› 2020, Vol. 29 ›› Issue (7): 73401-073401.doi: 10.1088/1674-1056/ab90f5

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Surface for methane combustion: O(³P)+CH₄→OH+CH₃

Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师)

School of Civil and Resource Engineering, University of Science and Technology Beijing, Beijing 100083, China

收稿日期:2020-02-29 修回日期:2020-04-28 出版日期:2020-07-05 发布日期:2020-07-05
通讯作者: Ya Peng, Zhong-An Jiang E-mail:pengyaustb@sina.com;jza1963@263.net
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51574016) and completed while the author was in residence at UNSW, Australia supported by the International Cooperation Training Program for Innovative Talents of USTB.

Surface for methane combustion: O(³P)+CH₄→OH+CH₃

Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师)

School of Civil and Resource Engineering, University of Science and Technology Beijing, Beijing 100083, China

Received:2020-02-29 Revised:2020-04-28 Online:2020-07-05 Published:2020-07-05
Contact: Ya Peng, Zhong-An Jiang E-mail:pengyaustb@sina.com;jza1963@263.net
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51574016) and completed while the author was in residence at UNSW, Australia supported by the International Cooperation Training Program for Innovative Talents of USTB.

摘要/Abstract

摘要： Kinetic investigations including quasi-classical trajectory and canonical unified statistical theory method calculations are carried out on a potential energy surface for the hydrogen-abstraction reaction from methane by atom O(³P). The surface is constructed using a modified Shepard interpolation method. The ab initio calculations are performed at the CCSD(T) level. Taking account of the contribution of inner core electrons to electronic correlation interaction in ab initio electronic structure calculations, modified optimized aug-cc-pCVQZ basis sets are applied to the all-electrons calculations. On this potential energy surface, the triplet oxygen atom attacks methane in a near-collinear H-CH₃ direction to form a saddle point with barrier height of 13.55 kcal/mol, which plays a key role in the kinetics of the title reaction. For the temperature range of 298-2500 K, our calculated thermal rate constants for the O(³P)+CH₄→ OH+CH₃ reaction show good agreement with relevant experimental data. This work provides detailed mechanism of this gas-phase reaction and a theoretical guidance for methane combustion.

关键词: methane combustion, potential energy surface, transition state, kinetic, ab initio electronic structure calculation

Abstract: Kinetic investigations including quasi-classical trajectory and canonical unified statistical theory method calculations are carried out on a potential energy surface for the hydrogen-abstraction reaction from methane by atom O(³P). The surface is constructed using a modified Shepard interpolation method. The ab initio calculations are performed at the CCSD(T) level. Taking account of the contribution of inner core electrons to electronic correlation interaction in ab initio electronic structure calculations, modified optimized aug-cc-pCVQZ basis sets are applied to the all-electrons calculations. On this potential energy surface, the triplet oxygen atom attacks methane in a near-collinear H-CH₃ direction to form a saddle point with barrier height of 13.55 kcal/mol, which plays a key role in the kinetics of the title reaction. For the temperature range of 298-2500 K, our calculated thermal rate constants for the O(³P)+CH₄→ OH+CH₃ reaction show good agreement with relevant experimental data. This work provides detailed mechanism of this gas-phase reaction and a theoretical guidance for methane combustion.

Key words: methane combustion, potential energy surface, transition state, kinetic, ab initio electronic structure calculation

中图分类号: (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))

34.10.+x

31.15.xv (Molecular dynamics and other numerical methods) 34.50.Lf (Chemical reactions)

彭亚, 蒋仲安, 陈举师. Surface for methane combustion: O(³P)+CH₄→OH+CH₃[J]. 中国物理B, 2020, 29(7): 73401-073401.

Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师). Surface for methane combustion: O(³P)+CH₄→OH+CH₃[J]. Chin. Phys. B, 2020, 29(7): 73401-073401.

参考文献 61

[1]	Zhang J H and Liu K P 2011 Chem. Asian J. 6 3132 doi: 10.1002/asia.201100414
[2]	Jing F Q, Cao J W, Liu X J, Hu Y F, Ma H T and Bian W S 2016 Chin. J. Chem. Phys. 29 430 doi: 10.1063/1674-0068/29/cjcp1603042
[3]	Fu B N, Shan X, Zhang D H and Clary D C 2017 Chem. Soc. Rev. 46 7625 doi: 10.1039/C7CS00526A
[4]	Peng Y, Jiang Z A and Chen J S 2017 J. Phys. Chem. A 121 2209 doi: 10.1021/acs.jpca.6b12125
[5]	Peng Y, Jiang Z A and Chen J S 2018 Chin. Phys. B 27 023401 doi: 10.1088/1674-1056/27/2/023401
[6]	Jiang Z A, Peng Y, Chen J S, Lan G and Lin H Y 2018 Chin. Phys. B 27 063401 doi: 10.1088/1674-1056/27/6/063401
[7]	Ault B S 2019 J. Mol. Struct. 1176 47 doi: 10.1016/j.molstruc.2018.08.071
[8]	Guan Y F and Yarkony D R 2020 J. Phys. Chem. Lett. 11 1848 doi: 10.1021/acs.jpclett.0c00074
[9]	Liu R, Song H W and Yang M H 2019 Chinese J Chem. Phys. 32 46 doi: 10.1063/1674-0068/cjcp1810238
[10]	Troya D 2019 J. Phys. Chem. A 123 6911 doi: 10.1021/acs.jpca.9b06065
[11]	Walch S P and Dunning Jr T H 1980 J. Chem. Phys. 72 3221 doi: 10.1063/1.439558
[12]	Baulch D L, Cobos C, Cox R A et al. 1992 J. Phys. Chem. Ref. Data 21 411 doi: 10.1063/1.555908
[13]	Suzuki T and Hirota E 1993 J. Chem. Phys. 98 2387 doi: 10.1063/1.464166
[14]	Wang M L, Li Y M and Zhang J Z 2001 J. Phys. Chem. A 105 2530 doi: 10.1021/jp003768e
[15]	Ausfelder F, Kelso H and McKendrick K G 2002 Phys. Chem. Chem. Phys 4 473 doi: 10.1039/b108699p
[16]	Troya D, Schatz G C, Garton D J, Brunsvold A L and Minton T K 2004 J. Chem. Phys. 120 731 doi: 10.1063/1.1631254
[17]	Troya D and Garcia-Molina E 2005 J. Phys. Chem. A 109 3015 doi: 10.1021/jp044304+
[18]	Zhang J M, Lahankar S A, Garton D J, Minton T K, Zhang W Q and Yang X M 2011 J. Phys. Chem. A 115 10894 doi: 10.1021/jp207137t
[19]	Baulch D L, Bowman C T, Cobos C J et al. 2005 J. Phys. Chem. Ref. Data 34 757 doi: 10.1063/1.1748524
[20]	González C, McDouall J J W and Schlegel H B 1990 J. Phys. Chem. 94 7467 doi: 10.1021/j100382a030
[21]	González M, Hernando J, Millán J and Sayós R 1999 J. Chem. Phys. 110 7326 doi: 10.1063/1.478666
[22]	Roberto-Neto O, Machado F B C and Truhlar D G 1999 J. Chem. Phys. 111 10046 doi: 10.1063/1.480356
[23]	Shao K J, Fu B N and Zhang D H 2015 Chin. J. Chem. Phys. 28 403 doi: 10.1063/1674-0068/28/cjcp1507152
[24]	Corchado J C, Espinosa-Garcia J, Roberto-Neto O, Chuang Y Y and Truhlar D G 1998 J. Phys. Chem. A 102 4899 doi: 10.1021/jp980936i
[25]	Czakó G and Bowman J M 2012 Proc. Natl. Acad. Sci. USA 109 7997 doi: 10.1073/pnas.1202307109
[26]	Li Y L, Suleimanov Y V, Green W H and Guo H 2014 J. Phys. Chem. A 118 1989 doi: 10.1021/jp501043z
[27]	Cederbaum L S, Domcke W and Köppel H 1978 Chem. Phys. 33 319 doi: 10.1016/0301-0104(78)87081-5
[28]	Domcke W, Mishra S and Poluyanov L V 2006 Chem. Phys. 322 405 doi: 10.1016/j.chemphys.2005.09.009
[29]	Opalka D, Segado M, Poluyanov L V and Domcke W 2010 Phys. Rev. A 81 042501 doi: 10.1103/PhysRevA.81.042501
[30]	Czakó G 2014 J. Chem. Phys. 140 231102 doi: 10.1063/1.4884387
[31]	Zhao H L, Wang W J and Zhao Y 2016 J. Phys. Chem. A 120 7589 doi: 10.1021/acs.jpca.6b07029
[32]	Bowman J M, Czakó G and Fu B N 2011 Phys. Chem. Chem. Phys. 13 8094 doi: 10.1039/c0cp02722g
[33]	González-Lavado E, Corchado J C and Espinosa-Garcia J 2014 J. Chem. Phys. 140 064310 doi: 10.1063/1.4864358
[34]	Joseph T, Steckler R and Truhlar D G 1987 J. Chem. Phys. 87 7036 doi: 10.1063/1.453349
[35]	Jordan M J T and Gilbert R G 1995 J. Chem. Phys. 102 5669 doi: 10.1063/1.469298
[36]	Espinosa-Garcia J and Garcia-Bernaldez J C 2000 Phys. Chem. Chem. Phys. 2 2345 doi: 10.1039/b001038n
[37]	Espinosa-Garcia J 2014 J. Phys. Chem. A 118 3572
[38]	González-Lavado E, Rangel C and Espinosa-Garcia J 2014 Phys. Chem. Chem. Phys. 16 8428 doi: 10.1039/C4CP00403E
[39]	Monge-Palacios M, González-Lavado E and Espinosa-Garcia J 2014 J. Chem. Phys. 141 094307 doi: 10.1063/1.4893988
[40]	Jasper A W, Sivaramakrishnan R and Klippenstein S J 2019 J. Chem. Phys. 150 114112 doi: 10.1063/1.5090394
[41]	Suleimanov Y V, Aoiz F J and Guo H 2016 J. Phys. Chem. A 120 8488 doi: 10.1021/acs.jpca.6b07140
[42]	Thompson K C, Jordan M J T and Collins M A 1998 J. Chem. Phys. 108 8302 doi: 10.1063/1.476259
[43]	Morris M and Jordan M J T 2014 J. Chem. Phys. 140 204107 doi: 10.1063/1.4869689
[44]	Cao J W, Zhang Z J, Zhang C F, Liu K, Wang M H and Bian W S 2009 Proc. Natl. Acad. Sci. USA 106 13180 doi: 10.1073/pnas.0903934106
[45]	Zhang W Q, Zhou Y, Wu G R et al. 2010 Proc. Natl. Acad. Sci. USA 107 12782 doi: 10.1073/pnas.1006910107
[46]	Zhou Y, Fu B N, Wang C R, Collins M A and Zhang D H 2011 J. Chem. Phys. 134 064323 doi: 10.1063/1.3552088
[47]	Cao J W, Zhang Z J, Zhang C F, Bian W S and Guo Y 2011 J. Chem. Phys. 134 024315 doi: 10.1063/1.3521477
[48]	Frankcombe T J and Collins M A 2011 Phys. Chem. Chem. Phys. 13 8379 doi: 10.1039/c0cp01843k
[49]	Frisch M J, Trucks G W, Schlegel H B et al. 2010 Gaussian 09, Wallingford CT
[50]	Zheng J J, Zhao Y and Truhlar D G 2009 J. Chem. Theory Comput. 5 808 doi: 10.1021/ct800568m
[51]	Gomez-Carrasco S, Roncero O, Gonzalez-Sanchez L, Hernandez M L, Alvarino J M, Paniagua M and Aguado A 2005 J. Chem. Phys. 123 114310 doi: 10.1063/1.2046669
[52]	Raghavachari K, Trucks G W, Pople J A and Head-Gordon M 1989 Chem. Phys. Lett. 157 479 doi: 10.1016/S0009-2614(89)87395-6
[53]	Bettens R P A and Collins M A 1999 J. Chem. Phys. 111 816 doi: 10.1063/1.479368
[54]	Collins M A 2002 Theor. Chem. Acc. 108 313 doi: 10.1007/s00214-002-0383-5
[55]	Jordan M, Thompson K, Bettens R et al. GROW, version 2.2, a collection of scripts and programs that allow the user to construct molecular potential energy surfaces for either unimolecular/bimolecular reactions or bound-state systems
[56]	Cao J W, Li F Y, Xia W S and Bian W S 2019 Chinese J. Chem. Phys. 32 157 doi: 10.1063/1674-0068/cjcp1901007
[57]	Wang F Y and Liu K P 2010 Chem. Sci. 1 126 doi: 10.1039/c0sc00186d
[58]	Zheng J, Zhang S, Lynch B J et al. POLYRATE, version 2015, a computer program for the calculation of chemical reaction rates for polyatomics, see https://comp.chem.umn.edu/polyrate/
[59]	González-Lavado E, Corchado J C, Suleimanov Y V, Green W H and Espinosa-Garcia J 2014 J. Phys. Chem. A 118 3243
[60]	Cohen N 1986 Int. J. Chem. Kinet. 18 59 doi: 10.1002/kin.550180107
[61]	Gordon M S and Truhlar D G 1986 J. Am. Chem. Soc. 108 5412 doi: 10.1021/ja00278a007

Surface for methane combustion: O(³P)+CH₄→OH+CH₃

Surface for methane combustion: O(³P)+CH₄→OH+CH₃

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 61

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Wen-Hao Lin(林文浩), Ji-Quan Li(李继全), J Garcia, and S Mazzi. Gyrokinetic simulation of low-n Alfvénic modes in tokamak HL-2A plasmas[J]. 中国物理B, 2023, 32(2): 25202-025202.
[2]	Ruibo Zhang(张睿博), Lei Ye(叶磊), Yang Chen, Nong Xiang(项农), and Xiaoqing Yang(杨小庆). Effect of kinetic ions on the toroidal double-tearing modes[J]. 中国物理B, 2023, 32(2): 25203-025203.
[3]	Fei-Fei Lu(路飞飞) and San-Qiu Liu(刘三秋). Kinetic Alfvén waves in a deuterium-tritium fusion plasma with slowing-down distributed α-particles[J]. 中国物理B, 2022, 31(3): 35201-035201.
[4]	Jian-Hui Bai(白建会), Yin Yao(姚茵), and Ying-Zhao Jiang(姜英昭). Transition state and formation process of Stone—Wales defects in graphene[J]. 中国物理B, 2022, 31(3): 36102-036102.
[5]	Nadezda Korepanova, Long Gu(顾龙), Mihai Dima, and Hushan Xu(徐瑚珊). Cluster dynamics modeling of niobium and titanium carbide precipitates in α-Fe and γ-Fe[J]. 中国物理B, 2022, 31(2): 26103-026103.
[6]	Yong Zhang(张勇), Xiugang Guo(郭秀刚), and Haigang Yang(杨海刚). A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction[J]. 中国物理B, 2022, 31(11): 113101-113101.
[7]	Luyu Gan(甘露雨), Rusong Chen(陈汝颂), Xiqian Yu(禹习谦), and Hong Li(李泓). Understanding the battery safety improvement enabled by a quasi-solid-state battery design[J]. 中国物理B, 2022, 31(11): 118202-118202.
[8]	Peng-Wei Hou(侯鹏伟), Yu-Hao Li(李宇浩), Zhong-Zhu Li(李中柱), Li-Fang Wang(王丽芳), Xingyu Gao(高兴誉), Hong-Bo Zhou(周洪波), Haifeng Song(宋海峰), and Guang-Hong Lu(吕广宏). Influence of helium on the evolution of irradiation-induced defects in tungsten: An object kinetic Monte Carlo simulation[J]. 中国物理B, 2021, 30(8): 86108-086108.
[9]	Jun-Jie Su(苏俊杰), Jun Wang(王军), and Guo-Dong Xia(夏国栋). Effect of the particle temperature on lift force of nanoparticle in a shear rarefied flow[J]. 中国物理B, 2021, 30(7): 75101-075101.
[10]	Huanhuan Su(苏环环), Hao Sun(孙皓), Haiyan Hong(洪海燕), Zilong Guo(郭子龙), Ping Yu(余平), and Hu Chen(陈虎). Equilibrium folding and unfolding dynamics to reveal detailed free energy landscape of src SH3 protein by magnetic tweezers[J]. 中国物理B, 2021, 30(7): 78201-078201.
[11]	Wanrun Jiang(姜万润), Yuzhi Zhang(张与之), Linfeng Zhang(张林峰), and Han Wang(王涵). Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space[J]. 中国物理B, 2021, 30(5): 50706-050706.
[12]	Xi Zhao(赵曦), Xu Shan(单旭), Xiaolong Zhu(朱小龙), Lei Chen(陈磊), Zhenjie Shen(沈镇捷), Wentian Feng(冯文天), Dalong Guo(郭大龙), Dongmei Zhao(赵冬梅), Ruitian Zhang(张瑞田), Yong Gao(高永), Zhongkui Huang(黄忠魁), Shaofeng Zhang(张少锋), Xinwen Ma(马新文), and Xiangjun Chen(陈向军). Geometric structure of N₂O^q+ (q = 5, 6) studied by Ne⁸⁺ ion-induced Coulomb explosion imaging[J]. 中国物理B, 2021, 30(11): 113302-113302.
[13]	班帅帅, 王清, 刘占军, 郑春阳, 贺贤土. Suppression of auto-resonant stimulated Brillouin scattering in supersonic flowing plasmas by different forms of incident lasers[J]. 中国物理B, 2020, 29(9): 95202-095202.
[14]	曾红丽, Erik Aurell. Inverse Ising techniques to infer underlying mechanisms from data[J]. 中国物理B, 2020, 29(8): 80201-080201.
[15]	张敏, 海帮, 赵冬梅, 雷建廷, 董达谱, 张少锋, 马新文. Direct Coulomb explosion of N₂O²⁺ induced by monochromatic extreme ultraviolet photons at 38.5 eV[J]. 中国物理B, 2020, 29(6): 63302-063302.