Computational study on the hydrogen transfer of H2O and O2 on Fe(II) porphyrazine

被引：1
|
作者：
Xu, Yali [1 ,2 ]
Li, Yongxiu [3 ,4 ]
Li, Zhe [1 ,2 ]
Deng, Kejian [1 ,2 ]
机构：
[1] South Cent Univ Nationalities, State Ethn Affairs Commiss, Key Lab Catalysis & Mat Sci, Wuhan 430074, Hubei Province, Peoples R China
[2] South Cent Univ Nationalities, Minist Educ, Wuhan 430074, Hubei Province, Peoples R China
[3] E China Normal Univ, Dept Phys, State Key Lab Precis Spect, Shanghai 200062, Peoples R China
[4] E China Normal Univ, Inst Theoret & Computat Sci, Shanghai 200062, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2014年 / 1044卷
关键词：
Metal porphyrazine; Hydrogen transfer; Photocatalysis; Theoretical computation; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; DENSITY; THERMOCHEMISTRY; DEGRADATION; BINDING; ACID;
D O I：
10.1016/j.comptc.2014.05.017
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Computational study is performed to probe the hydrogen transfer mechanism of O-2 and H2O catalyzed by the Fe(II) porphyrazine on the lowest singlet, triplet and quintet states. Results suggest that Fe(II) prefers to bind H2O with higher adsorption energy than that of O-2. The hydrogen transfer from H2O to O-2 is hindered by the high energy barrier and reaction heat in the ground singlet and quintet states, which becomes easier in the excited triplet state. Both the explicit and implicit solvent effects of water favor the hydrogen transfer. The energy barriers are linearly correlated with the reaction heats according to the classic Bronsted-Evans-Polanyi relations. (C) 2014 Elsevier B.V. All rights reserved.
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收藏
页码：10 / 14
页数：5
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