title: An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels.
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.
authors: ARC Centre of Excellence for Electromaterials Science (ACES), School of Chemistry, Faculty of Science, Monash University, Clayton, VIC 3800, Australia. Chenghua.Sun@monash.edu.
authors: Luis Miguel
authors: LM
authors: Azofra
authors: Douglas R
authors: DR
authors: MacFarlane
authors: Chenghua
authors: C
authors: Sun
mesh_terms: D001608:Beryllium / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D006838:Hydrocarbons / Q000138:chemical synthesis*
chemical_list: D001896:Boron Compounds; D006838:Hydrocarbons; D002245:Carbon Dioxide; C017282:boron nitride; D001608:Beryllium