Tuning the electronic structures of monolayer triphosphides MP3 (M = Sn and Ge) for CO2 electroreduction through interface engineering: a theoretical prediction

文献情報

出版日 2020-02-27

DOI 10.1039/D0CP00062K

インパクトファクター 3.676

著者

Zhongxu Wang

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要旨

Interface engineering by integrating various two-dimensional materials to form heterostructures can not only preserve the desired properties of individual components, but also induce new functions. Herein, by means of density functional theory (DFT) computations, we have investigated the effects of interface engineering of the graphene substrate on the electronic structures of monolayer triphosphides MP3 (M = Sn and Ge) and their catalytic performance for the electroreduction of carbon dioxide (CO2ER). Our results revealed that the MP3/graphene interfaces exhibit good structural stability, enhanced electrical conductivity, superior CO2ER performance, and obvious suppressing effects on hydrogen evolution due to the charge transfer at the interface. Thus, our results suggested that SnP3/graphene and GeP3/graphene heterostructures can be utilized as promising CO2ER catalysts with high-efficiency and high-selectivity, offering cost-effective opportunities to convert CO2 for renewable energy supply via interface engineering.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.