IMECH-IR  > 流固耦合系统力学重点实验室
Hydrogen abstraction/addition reactions in soot surface growth
Chu, Qingzhao1,2; Shi, Baolu2; Wang, Hongyu1; Chen, Dongping1; Liao LJ(廖丽涓)3
Corresponding AuthorChen, Dongping(dc516@bit.edu.cn) ; Liao, Lijuan(liaohuanxin@hotmail.com)
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2021-01-28
Volume23Issue:4Pages:3071-3086
ISSN1463-9076
AbstractThe hydrogen abstraction (HB) and addition reactions (HD) by H radicals are examined on a series of polycyclic aromatic hydrocarbon (PAH) monomers and models of quasi-surfaces using quasi-classical trajectory (QCT) method. QCT results reproduce the rate constants of HB reactions on PAH monomers from density functional theory (DFT) in the range of 1500-2700 K. The PAH size has a minor impact on the rates of HB reactions, especially at temperatures beyond 2100 K. In contrast, HD reactions have a clear size dependence, and a larger PAH yields a higher rate. It was also found that the preferred reaction pathway changes from HB to HD reactions at similar to 1900 K. The rates of surface HB and HD reactions exceed those in the gas phase by nearly one factor of magnitude. Further analysis of the detailed trajectory of the QCT method reveals that about 50% of surface reactions can be attributed to the events of surface diffusion, which depends on the local energy transfer in gas-surface interactions. However, this phenomenon is not preferred in PAH monomers, as expected. Our finding here questions the treatment of the surface reactions of soot as the product of the first collision between the gaseous species and particle surface. The surface diffusion-induced reactions should be accounted for in the rates of the surface HB and HD reactions. The rate constants of HB and HD reactions on each reactive site (surface zig-zag, surface free-edge and pocket free-edge sites) were calculated by QCT method, and are recommended for the further development of surface chemistry models in soot formation.
DOI10.1039/d0cp06406h
Indexed BySCI
Language英语
WOS IDWOS:000614634000057
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding ProjectNational Natural Science Foundation of China[21961122007] ; National Natural Science Foundation of China[51806016] ; National Natural Science Foundation of China[11672314] ; National Natural Science Foundation of China[51676016] ; Beijing Institute of Technology Research Fund Program for Young Scholars
Funding OrganizationNational Natural Science Foundation of China ; Beijing Institute of Technology Research Fund Program for Young Scholars
Classification二类/Q1
Ranking3+
ContributorChen, Dongping ; Liao, Lijuan
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/86128
Collection流固耦合系统力学重点实验室
Affiliation1.Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China;
2.Beijing Inst Technol, Sch Aerosp Engn, Beijing 100081, Peoples R China;
3.Chinese Acad Sci, Inst Mech, Key Lab Mech Fluid Solid Coupling Syst, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Chu, Qingzhao,Shi, Baolu,Wang, Hongyu,et al. Hydrogen abstraction/addition reactions in soot surface growth[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(4):3071-3086.
APA Chu, Qingzhao,Shi, Baolu,Wang, Hongyu,Chen, Dongping,&廖丽涓.(2021).Hydrogen abstraction/addition reactions in soot surface growth.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(4),3071-3086.
MLA Chu, Qingzhao,et al."Hydrogen abstraction/addition reactions in soot surface growth".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.4(2021):3071-3086.
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