Silicon Dioxide as a Solid Store for CO2 Gas

"Pseudo-potential fully relaxed total energy calculations are used to predict a hypothetical Si1-xCxO2 (x<0.5) compound formed from SiO2 ß -cristobalite by substitution of some SiO2 complexes by CO2 molecules. The simulation shows that the Si1-xCxO2 compound can be quasi stable if the CO2 content is less than fifty per cent. It is assumed that six-molecule Si6-nCnO12 (n=3) rings can play a role of nucleuses for formation of the Si1-xCxO2 compound from SiO2 and CO2 molecules. Thus, silicon dioxide can be considered as a possible solid store for gaseous CO2.IntroductionThe problem of increasing of CO2 in the Earth atmosphere is one of the main modern problems of mankind. One of conceivable ways to decrease the harmful value of CO2 is to convert a part of it to solid state. Iota et al. [1] reported a polymeric (quartz-like) phase of CO2 solid synthesized at high pressure (~40 GPa) and at high temperature (~1800 K). Shortly after this experimental work, Serra et al. [2] reported a total energy calculation of several possible phases of CO2 using plane wave pseudo-potential density functional theory. They concluded that there should be a transition from a molecular phase to a phase isostructural to SiO2 -quartz in the range of 35 to 60 GPa. The latest calculations by Dong et al. [3] have shown that the more favored solid CO2 phase is ß -cristobalite. Recently, Kume et al. [4] have demonstrated the polymerization of CO2 even at room temperature at high pressures up to 80 GPa. Transformations of gaseous CO2 to different solid phases were studied recently experimentally and theoretically [5-8]. The main obstacle for using synthesized CO2 solid as a solution for the CO2 problem is its pressure instability. However the SiO2 ß -cristobalite with the same structure is stable.The question is whether a silicon-oxide system in which a part of atoms of silicon is replaced by atoms of carbon will be stable? If the answer is positive, this system can be considered, in our opinion, as a possible store for CO2."