期刊
ACS OMEGA
卷 4, 期 18, 页码 17843-17849出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.9b02530
关键词
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资金
- FAPESP [2010/18743-1, 2014/23714-1, 2017/07707-3, 2018/05691-5, 2019/07671-4]
- CNPq [168132/2014-1, 305366/2015-7, 307052/2016-8, 404337/2016-3, 407760/2018-0, 305788/2018-3]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [17/07707-3, 19/07671-4, 10/18743-1] Funding Source: FAPESP
Few experimental studies on the CH + CO2 global reaction propose H, CO, and HCO as major products. However, the reaction mechanisms behind this process have not yet been elucidated. Moreover, some intriguing kinetic particularities were noticed in these previous investigations. The advanced theoretical study performed here shows that a CH insertion mechanism is capable of explaining all the experimental data available. Hence, the strong deviations from a traditional Arrhenius behavior ascribed to the rate-determining elementary reaction (the CH insertion step) account for the kinetic particularities observed experimentally. A change in the preferred product channel as temperatures increase (from HCO + CO to H + 2CO) is also predicted to occur due to the HCO decomposition, although the CH depletion rates in typical conditions are not affected by this additional step.
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