Computational study on interactions between CO2 and (TiO2)n clusters at specific sites
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DOI: 10.1063/1674-0068/cjcp1905108
Abstract: The energetic pathways of adsorption and activation of carbon dioxide (CO2) on low-lying compact (TiO2)n clusters are systematically investigated by using electronic structure calculations based on density-functional theory (DFT). Our calculated results show that CO2… read more here.
Keywords: study interactions; computational study; co2 tio2; tio2 clusters ... See more keywords