Catalytic CO oxidation on B-doped and BN co-doped penta-graphene: a computational study

Literature Information

Publication Date 2018-09-20
DOI 10.1039/C8CP04745F
Impact Factor 3.676
Authors

Ranganathan Krishnan, Shiuan-Yau Wu, Hsin-Tsung Chen


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Abstract

The catalytic reaction of carbon monoxide oxidation on boron-doped and boron–nitrogen co-doped penta-graphene materials has been systematically studied by utilizing spin-polarized density functional theory (DFT) calculations. Various pathways including the Eley–Rideal (ER), Langmuir–Hinshelwood (LH), and tri-molecular Eley–Rideal (TER) mechanisms were considered in which the TER mechanism is a newly proposed reaction mechanism for CO oxidation. According to the calculation results, the ER, LH and TER mechanisms of CO oxidation can occur and compete with each other because of the related small overall reaction energy barriers (0.11–0.35 eV for the ER mechanism, 0.16–0.17 eV for the LH mechanism, and no activation energy for the TER mechanism). Our study helps to understand the various pathways for the CO oxidation process and suggests that both B-doped and BN co-doped penta-graphene sheets may serve as effective metal-free catalysts for low-temperature CO oxidation.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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