STUDI ab-initio MEKANISME PEMBENTUKAN TRANSISI REAKSI OKSIDASI CO OLEH NO2 DI UDARA

Deski Beri

doi:10.31958/js.v4i2.64

STUDI ab-initio MEKANISME PEMBENTUKAN TRANSISI REAKSI OKSIDASI CO OLEH NO2 DI UDARA

Deski Beri

Abstract

The transition state formation’s mechanism of CO oxidation reaction by molecule of NO₂ has been done using ab-initio computation by Density Functional Theory (DFT). Geometry optimation was done by B3LYP and 6-31G* basis set using HyperGauss and HyperDFT computer software. The result is we hypothese that there was three transition state takes place, therewere trans-Transition State (KT_t), cis-Transition State (KT_c) and cyclic-Transition State (KT_s). All of three was gradually takes place in a very short time intervals.

Keywords: density functional theory (DFT), geometry optimation, intermediate, transition state

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References

Bacskay GB and Mackie JC. 2005a. Oxidation of CO by SO2: A theoretical study. The Journal of Physical Chemistry A 109(9), 2019–2025. doi:10.1021/jp045086n.

Bacskay GB & Mackie JC. 2005b. Oxidation of CO by SO2: a theoretical study. The journal of physical chemistry. 109(9), 2019–2025. doi:10.1021/jp045086n.

Brown FB and Crist RH. 1941. Further studies on the oxidation of nitric oxide; the rate of the reaction between carbon monoxide and nitrogen dioxide. The Journal of Chemical Physics 9(12), 840–846. doi:doi:10.1063/1.1750854.

Dalton JS, Janes PA, Jones NG, Nicholson JA, Hallam KR and Allen GC. 2002. Photocatalytic oxidation of NOx gases using TiO2: a surface spectroscopic approach. Environmental pollution (Barking, Essex: 1987), 120(2), 415–22. Retrieved from http://www.ncbi.nlm.nih.gov/pubmed/12395856.

Gaydon AG, Kimbell GH and Palmer HB. 1963. A shock-tube study of the kinetics of decomposition of sulphur dioxide. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 276(1367), 461–474. doi:10.1098/rspa.1963.0219.

Ismail H, Park J, Wong BM, Green WH and Lin MC. 2005. A theoretical and experimental kinetic study of phenyl radical addition to butadiene. Proceedings of the Combustion Institute,

(1), 1049–1056. doi:10.1016/j.proci.2004.08.127.

Jiang Z, Xiao T, Kuznetsov VL and Edwards, PP. 2010. Turning carbon dioxide into fuel. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 368(1923), 3343–64. doi:10.1098/rsta.2010.0119.

Milks D, Adams TN and Matula RA. 1979. Single pulse shock tube study of the reaction between nitrogen dioxide (no2) and carbon monoxide (CO). Combustion Science and Technology, 19(3-4), 151–159. doi:10.1080/00102207908946876.

Opencourseware MIT. 2008. Complex Reactions and Mechanisms (continued ).

Tsang W and Herron JT. 1991. Chemical kinetic data base for propellant combustion i. Reactions involving NO, NO2, HNO, HNO2, HCN and N2O. Journal of Physical and Chemical Reference Data, 20(4), 609–663. doi:doi:10.1063/1.555890.

Xu ZF and Lin MC. 2006. ab initio kinetics for the unimolecular reaction C6H5OH --> CO + C5H6. The journal of physical chemistry. A, 110(4), 1672–1677. doi:10.1021/jp055241d.

DOI: http://dx.doi.org/10.31958/js.v4i2.64