Issue 26, 2018

Confinement boosts CO oxidation on an Ni atom embedded inside boron nitride nanotubes

Abstract

To date, most studies of heterogeneous catalysis have focused on metal particles supported on the surface of substrates. However, studies of the catalytic properties of metallic nanoparticles supported on the interior surface of nanotubes are rare. Using first-principles calculations based on density functional theory, we have studied the CO oxidation on a single nickel atom confined in a nitrogen vacancy on the inside surface of boron nitride nanotubes (BNNT). By exploring the Eley–Rideal mechanism, we find that an Ni atom embedded on the interior surface of BNNTs exhibits a much higher catalytic activity for CO oxidation when compared with Ni doped on their outside surface. In addition, the energy barriers of the rate-determining step for CO oxidation on Ni embedded on the inside wall of BNNT(5,5), BNNT(6,6) and BNNT(7,7) are 0.39, 0.29 and 0.33 eV, respectively. The results illustrate the merit of confinement for CO oxidation.

Graphical abstract: Confinement boosts CO oxidation on an Ni atom embedded inside boron nitride nanotubes

Supplementary files

Article information

Article type
Paper
Submitted
27 Mar 2018
Accepted
01 May 2018
First published
01 May 2018

Phys. Chem. Chem. Phys., 2018,20, 17599-17605

Author version available

Confinement boosts CO oxidation on an Ni atom embedded inside boron nitride nanotubes

Y. Zhang, Y. Liu, Z. Meng, C. Ning, C. Xiao, K. Deng, P. Jena and R. Lu, Phys. Chem. Chem. Phys., 2018, 20, 17599 DOI: 10.1039/C8CP01957F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements