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Số người truy cập: 107,010,706

 A Computational Study of Potential Energy Surface (PES) of CH3OH + O2 and C2H5OH + O2 Reactions
Tác giả hoặc Nhóm tác giả: Viet Thang Ho, Pham Cam Nam
Nơi đăng: Journal of Science and Technology, The University of Danang; Số: 6(67);Từ->đến trang: 132-136;Năm: 2013
Lĩnh vực: Khoa học; Loại: Bài báo khoa học; Thể loại: Trong nước
TÓM TẮT
In this paper, potential energy surfaces (PES) of CH3OH + O2 and C2H5OH + O2 reactions were computed and determined using Gaussian 03 suit of program. The optimized geometries of reactants, intermediates, transition state, and products were carried out using B3LYP method with two different basis sets, namely 6-311G(d,p) and 6-311G(2df,2p). The calculated results show that there is insignificant deviation at both basis sets. The reaction pathway can be written in terms of chemical reactions, including: (C1): CH3OH + O2 g CH3O + HO2; (C2): CH3OH + O2 g CH2O + H2O2; (C3): C2H5OH + O2 g C2H5O + HO2; (C4): C2H5OH + O2 g CH2CH2O + H2O2; (C5): C2H5OH + O2 g CH3CHO + H2O2 and their potential energy surface (PES) are also constructed. The results confirm that the main product is H2O2 rather than HO2. Key words: Density Functional Theory (DFT); Potential Energy Surface (PES); CH3OH; C2H5OH; O2; B3LYP/6-311G(d,p); B3LYP/6-311G(2df,2p).
ABSTRACT
In this paper, potential energy surfaces (PES) of CH3OH + O2 and C2H5OH + O2 reactions were computed and determined using Gaussian 03 suit of program. The optimized geometries of reactants, intermediates, transition state, and products were carried out using B3LYP method with two different basis sets, namely 6-311G(d,p) and 6-311G(2df,2p). The calculated results show that there is insignificant deviation at both basis sets. The reaction pathway can be written in terms of chemical reactions, including: (C1): CH3OH + O2 g CH3O + HO2; (C2): CH3OH + O2 g CH2O + H2O2; (C3): C2H5OH + O2 g C2H5O + HO2; (C4): C2H5OH + O2 g CH2CH2O + H2O2; (C5): C2H5OH + O2 g CH3CHO + H2O2 and their potential energy surface (PES) are also constructed. The results confirm that the main product is H2O2 rather than HO2. Key words: Density Functional Theory (DFT); Potential Energy Surface (PES); CH3OH; C2H5OH; O2; B3LYP/6-311G(d,p); B3LYP/6-311G(2df,2p).
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