Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations-Reference-Cited by-同舟云学术

Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations

Published:2021 Issue:13 Volume:23 Page:7988-8001
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jiang Tao¹²³⁴^ORCID,Le Duy¹²³⁴⁵^ORCID,Rawal Takat B.¹²³⁴^ORCID,Rahman Talat S.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Physics

2. University of Central Florida

3. Orlando

4. USA

5. Renewable Energy and Chemical Transformations Cluster

Abstract

Through insights from first-principles calculations, we predict defect-laden h-BN, particularly with N vacancy, to have good propensity toward CO and CO₂ hydrogenation. Vibrational frequencies of CO and CO₂ are proposed as identifiers of defect type.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05943A

Reference49 articles.

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2. Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal

3. Local Electronic Properties of Graphene on a BN Substrate via Scanning Tunneling Microscopy