- Title
- Probing the chemical reactivity of the B
2 O3 -I (1 0 1) Surface: Interaction with H2 O and H2 S - Creator
- Assaf, Niveen W.; Altarawneh, Mohammednoor; Radny, Marian; Oluwoye, Ibukun; Dlugogorski, Bogdan Z.
- Relation
- Applied Surface Science Vol. 599, no. 153999
- Publisher Link
- http://dx.doi.org/10.1016/j.apsusc.2022.153999
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2022
- Description
- Diboron trioxide is of interest because of its unique unreactive functionality properties. In this work we have studied – via computational first-principle techniques - the adsorption and dissociation mechanisms of two hydrogen chalcogenides, namely water (H2O) and hydrogen sulfide (H2S) molecules, over the B2O3 -I (1 0 1) surface. We show that the water molecules undergo dissociative adsorption over diboron via an activation energy of 39 kJ/mol. Furthermore, desorption of both molecularly adsorbed and dissociated structures of water molecules from the B2O3 -I (1 0 1) surface requires activation energies of 124–127 kJ/mol. Our investigation on the other hydrogen-chalcogenide compound, i.e. H2S, reveals that diboron trioxide attracts H2S molecules and forms molecular adsorption via sp3 hybridisation between the lone pair electron of the H2S and the empty p orbital of the Bsurf atom without encountering an activation barrier. However, the energy barrier required to dissociate H2S over the B2O3 -I (1 0 1) surface appears exceedingly high at 310 kJ/mol. The present insight resolves the two different behaviours of B2O3 concerning hydrogen chalcogenides reported in the literature. While acting as a water scavenger to generate dissociated radicals, it exhibits an inhibitor characteristic towards the dissociation of H2S molecules, representing an ideal reactor wall coating for desired pure gas phase reactions.
- Subject
- boron trioxide; activation; molecules; water; DFT
- Identifier
- http://hdl.handle.net/1959.13/1486449
- Identifier
- uon:51853
- Identifier
- ISSN:0169-4332
- Language
- eng
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