Propene dissociation channels were characterized by ab initio CCSD(T)/6-311++g(d,p) calculations. Inthis work the detailed mechanism of propene dissociation to C2H4+CH2, C2H2+H+CH3, C2H2+CH4 andC3H3+H2+H have been investigated. According to our calculations, ten fragments can be classified intofive dissociated channels. Our results point out that two mechanisms come into play in the H2 eliminat...

In this paper, the effects of different aluminum to silicon ratios in silicate chains of calcium silicate hydrates (C-S-H) are evaluated on the diffusion coefficient of chloride ions by molecular dynamics method. Tobermorite is a crystalline phase that is used for studying C-S-H properties in nano scale, because of its analogous chemical composition to C-S-H. Aluminum incorporation in C-S-H and...

x-ray photoelectron and electron energy loss spectroscopic (xps-eels) studies reveal that the following species are present when a mixture of co2 and water vapour is exposed to the clean mg(100) surface at 110k: co3(a), c(a) ch(a), oh(a). the reactive chemisorptions of co2 and h2o vapour coadsorbed on a mg surface leads to the formation of ch bond. increasing the temperature to 400 k shows the ...

trontium hexaferrite (SrFe 12 O 19 ) nanosized powders were synthesized by sol-gel auto-combustion method with and without cetyltrimethylammonium boromide (CTAB) addition in the sol with Fe/Sr ratio of 11 (using additional Sr). The resultant powders were investigated by X-ray Diffraction (XRD), Transmission Electron Microscope (TEM), Field Emission Scanning Electron Microscope (FESE...

propene dissociation channels were characterized by ab initio ccsd(t)/6-311++g(d,p) calculations. inthis work the detailed mechanism of propene dissociation to c2h4+ch2, c2h2+h+ch3, c2h2+ch4 andc3h3+h2+h have been investigated. according to our calculations, ten fragments can be classified intofive dissociated channels. our results point out that two mechanisms come into play in the h2 eliminat...