An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels

Luis Miguel Azofra, Douglas Macfarlane, Chenghua Sun

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23 Citations (Scopus)


DFT investigations on beryllium-doped boron nitride meshes or sheets (BNs) predict the existence of a very reactive kind of novel material capable of spontaneously reducing the first hydrogenation step in the CO2 conversion mechanism. This impressive behaviour appears as a result of the very deep π-hole generated by the beryllium moieties, and also determines its selectivity towards the production of CH4.

Original languageEnglish
Pages (from-to)3548-3551
Number of pages4
JournalChemical Communications
Issue number17
Publication statusPublished - 28 Feb 2016

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