An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels. Issue 17 (4th February 2016)

• Record Type: Journal Article
• Authors: Azofra, Luis Miguel; MacFarlane, Douglas R.; Sun, Chenghua
• Is Part Of: Chemical communications. Volume 52:Issue 17(2016)
• Page Start: 3548
• Page End: 3551
• Publication Date: 2016-02-04
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c5cc07942j
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : 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. Abstract : 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 .