Screening of single-atom catalysts sandwiched by boron nitride sheet and graphene for oxygen reduction and oxygen evolution

Xin Chen, Shangyu Lin and Hui Zhang

Renewable Energy, 2022, vol. 189, issue C, 502-509

Abstract: Single-atom catalysts possess high chemical activity, but their single-atom active sites are not only directly attacked by the reaction intermediates but also easily drifted from the support. In this work, a series of single-atom catalysts sandwiched by boron nitride sheet and graphene (BN/TM/G) are screened for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) theoretically. The scaling relationships indicate that ΔG∗OH can serve as the descriptor to reflect the catalytic activity of BN/TM/G. Moreover, the volcano plot suggests that BN/TM/G with moderate binding strength of ∗OH (0.5 eV < ΔG∗OH < 1.2 eV) show relatively high ORR and OER activity. When the metals are Co, Mo, Ru, Tc, Mn, Cu, Ni, and Fe, the corresponding BN/TM/G catalysts are screened out for efficiently catalyzing ORR and OER. Especially, BN/Cu/G has the highest ORR activity with overpotential of 0.39 V, which may be attributed to the moderate interaction between Cu atom and BN sheet/graphene. The BN/Mo/G has the highest OER activity with overpotential of 0.52 V. In addition, BN/Cu/G and BN/Mo/G have excellent poisoning-tolerance ability for H2S, SO2, and CO. This work is conducive to provide guidance for designing this kind of sandwich-like electrocatalysts for ORR and OER.

Keywords: Single-atom catalysts; Oxygen reduction; Oxygen evolution; Catalytic activity; Density functional theory (search for similar items in EconPapers)
Date: 2022
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0960148122002816
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:189:y:2022:i:c:p:502-509

DOI: 10.1016/j.renene.2022.03.003

Access Statistics for this article

Renewable Energy is currently edited by Soteris A. Kalogirou and Paul Christodoulides

More articles in Renewable Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().