Search results for "DFT modeling"
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Theoretical study on the decomposition mechanism of bisphenol A polycarbonate induced by the combined effect of humidity and UV irradiation.
2020
Polycarbonate (PC) is a good material for covering and protecting cultural heritage sites because of its durability, mechanical properties, and transparency. When bisphenol A polycarbonate is subjected to weathering conditions this polymer shows several degradation processes depending on the irradiation wavelength, humidity and temperature. In particular, the combined effects of humidity and UV irradiation speed up the PC molecular weight reduction. In this work, the decomposition mechanisms associated to the hydrolysis process are scrutinized and the effects of UV irradiation on the hydrolysis process are evaluated throughout the Density Functional Theory (DFT) approach. It was found that …
Alkane dehydrogenation on defective BN quasi-molecular nanoflakes: DFT studies
2020
Lower alkanes are feedstocks readily available but relatively inert. The con- version of low cost alkanes to industrially relevant alkenes is usually carried out on metal-based heterogeneous catalysts. Considering both the cost and the potential harmfulness of the metal involved in the dehydrogenation cat- alysts (typically, platinum or chromium), the study of metal-free processes represents an important challenge for the industrial chemistry in order to address more sustainable protocols and different routes either to activate or transform alkanes. Framed in this context, it was investigated, using a den- sity functional theory approach, the potential dehydrogenation activity of de- fectiv…