Atomic Cu and Ni anchoring on h-BN for O2 activation and subsequent oxidative desulfurization

Atomic Cu and Ni anchoring on h-BN for O2 activation and subsequent oxidative desulfurization

The rational design of the single transition metal atoms (Cu and Ni) anchoring on the boron nitride (TM-BN) pristine and defective monolayer has been investigated by means of density functional theory. Our calculations revealed that both B-vacancy (VB) and N-vacancy (VN) on BN monolayer are good sit...

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Bibliographic Details
Main Authors: Naixia Lv, Jinrui Zhang, Jie Yin, Hongshun Ran, Yuan Zhang, Tianxiao Zhu, Hongping Li
Format: Article
Language:English
Published: Elsevier 2022-10-01
Series:Catalysis Communications
Subjects:
Oxidative desulfurization
h-BN
Single atom catalyst
DFT calculation
Online Access:http://www.sciencedirect.com/science/article/pii/S1566736722000978

Internet

http://www.sciencedirect.com/science/article/pii/S1566736722000978

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