Jump to main content
Jump to site search


Formation of a Bi-rhodium Boron Tube Rh2B18 and Its Great CO2 Capture Ability

Abstract

(Abstract) Geometries, bonding and abilities for CO2 capture of the doubly rhodium-doped boron cluster Rh2B18 are presented. DFT calculations using the TPSSh functional show that the doubly doped Rh2B18 is stable in a high symmetry shape (D9d) in which two Rh dopants are vertically and oppositely coordinated to nonagonal faces of a (2 x 9) double ring B18 tube, having the form of a teetotum toy. Bonding of the tube is analysed using different schemes for partition of total electron density (EDI_D, AMI). The high thermodynamic stability of Rh2B18 can be rationalized in terms of its electron distribution in which both Rh atoms share delocalized bonds with B atoms. Molecular dynamic simulations also confirm its dynamic stability. Exploration on the interaction of gas phase CO2 molecules with Rh2B18 suggests that this tubular structure has a great ability for capture and transformation of carbon dioxide. Formation of two new strong bonds of CO2 with B-B edges of Rh2B18 favour its capture through a dissociative adsorption mechanism in which a nearly spontaneous dissociation of CO2 into CO and BO groups follows its attachment.

Back to tab navigation

Supplementary files

Publication details

The article was received on 06 Jun 2018, accepted on 26 Jul 2018 and first published on 02 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03584A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  •   Request permissions

    Formation of a Bi-rhodium Boron Tube Rh2B18 and Its Great CO2 Capture Ability

    H. T. Pham and M. T. Nguyen, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03584A

Search articles by author

Spotlight

Advertisements