The mechanism of thiophene oxidation on metal-free two-dimensional hexagonal boron nitride

Literature Information

Publication Date 2019-09-18
DOI 10.1039/C9CP03758F
Impact Factor 3.676
Authors

Naixia Lv, Linghao Sun, Linlin Chen, Yujun Li, Jinrui Zhang, Peiwen Wu, Hongping Li, Wenshuai Zhu, Huaming Li


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Abstract

Hexagonal boron nitride (h-BN) as an outstanding catalyst has been applied in oxidative desulfurization (ODS). In order to increase its catalytic performance, deep insight into the catalytic mechanism is urgent. In this work, DFT calculations were carried out to explore thiophene oxidation on the h-BN surface sites, involving the perfect and zigzag B, zigzag N, and armchair edge sites, and B- or N-monovacancy site. The calculated results show that O2 is easily activated on defect sites such as the edge sites and N-vacancy sites. For the thiophene oxidation mechanism, our results show that the zigzag N edge site is the most favorable active site, followed by the armchair and zigzag B edge sites. For the vacancy sites, although they are active for O2 dissociation, the dissociated O is trapped in the vacancy site, and they are not active for eventual sulfone formation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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