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Density functional theory study on the mechanism of CO_2 capture by K_2CO_3/TiO_2

Qiaoyun Qin  Hongyan Liu  Baojun Wang  
【摘要】:Potassium carbonate has been considered to be a potentially effective sorbent to capturing CO_2 from power station flue gas due to highly cost effective and an energy efficient[1]. A large number of studies have shown that bicarbonate formation the OH group breaks from H_2O and attacks the C atom of CO_2, and the low coverage of CO_2 likely limits the rate of bicarbonate formation of dry potassium carbonate[2], a effective method is to load potassium carbonate on metal oxide[ 3 ]. In this study, the mechanisms of CO_2 capture by K2CO_3/TiO_2 were studied and identified by density functional theory(DFT). The results show that K2CO_3 molecules are clearly substantially stronger bind on this surface, and potassium carbonate molecule favor disperse on the rutile(110) surface in a appropriate coverage; The carbonate reaction is mainly focus on the edge of loaded potassium carbonate and the reaction mechanism have changed(show in Fig. 1): the TiO_2 surface catalyzed dissociation of molecule H_2O, leads to formation of OHt and OHb group, then the CO_3 group depriving an H from OHb group and the gas CO_2 molecule reaction with the OHt group leads to produce bicarbonate group.

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