The Experts below are selected from a list of 42 Experts worldwide ranked by ideXlab platform
Xianqi Dai - One of the best experts on this subject based on the ideXlab platform.
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metal and Nonmetal Atom modified graphene as efficient catalysts for co oxidation reactions
Journal of Physical Chemistry C, 2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new term...
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Metal- and Nonmetal-Atom-Modified Graphene as Efficient Catalysts for CO Oxidation Reactions
2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new termolecular Eley–Rideal mechanisms. Among the CoNM3-graphene sheets, the CO oxidation reactions through the completely ER reactions are more likely to proceed rapidly on CoN3-graphene (
Yanan Tang - One of the best experts on this subject based on the ideXlab platform.
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metal and Nonmetal Atom modified graphene as efficient catalysts for co oxidation reactions
Journal of Physical Chemistry C, 2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new term...
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Metal- and Nonmetal-Atom-Modified Graphene as Efficient Catalysts for CO Oxidation Reactions
2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new termolecular Eley–Rideal mechanisms. Among the CoNM3-graphene sheets, the CO oxidation reactions through the completely ER reactions are more likely to proceed rapidly on CoN3-graphene (
Xiaoxu Wang - One of the best experts on this subject based on the ideXlab platform.
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design single Nonmetal Atom doped 2d ti2co2 electrocatalyst for hydrogen evolution reaction by coupling electronic descriptor
Applied Surface Science, 2021Co-Authors: Xiaoxu Wang, Minghui Song, Keke Song, Mingwen Chen, Ping QianAbstract:Abstract 2D MXenes, with large surface area, good conductivity, adjustable hydrophilic and varies surface functional groups, are potential catalyst for hydrogen evolution reaction (HER). In this work, 14 kinds of Nonmetal (NM) single Atom doped 2D Ti2CO2 catalysts were screened by DFT method. It was found that the surface doping of Nonmetal single Atom can effectively promote the HER activity of Ti2CO2. Among them, Ti2CO2 with rich fluorine termination groups realizing efficient electrocatalytic HER has been successfully verified by recent experiments. Through the analysis of electronic structure, it is found that Nonmetal single Atom valence electron number and bader electron transfer coupled electron descriptor is suitable to accurately predict the trend of 2D NM-Ti2CO2 catalytic activity for HER. The large-scale screening of this work and the mechanism analysis of Nonmetal single Atom surface doping enhanced of 2D Ti2CO2 HER activity not only provide a database reference for the experimental synthesis of NM-MXenes HER catalyst, but also provide a electronical mechanism guidance for the extensive design of new NM- MXenes materials.
Huadou Chai - One of the best experts on this subject based on the ideXlab platform.
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metal and Nonmetal Atom modified graphene as efficient catalysts for co oxidation reactions
Journal of Physical Chemistry C, 2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new term...
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Metal- and Nonmetal-Atom-Modified Graphene as Efficient Catalysts for CO Oxidation Reactions
2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new termolecular Eley–Rideal mechanisms. Among the CoNM3-graphene sheets, the CO oxidation reactions through the completely ER reactions are more likely to proceed rapidly on CoN3-graphene (
Gao Zhao - One of the best experts on this subject based on the ideXlab platform.
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metal and Nonmetal Atom modified graphene as efficient catalysts for co oxidation reactions
Journal of Physical Chemistry C, 2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new term...
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Metal- and Nonmetal-Atom-Modified Graphene as Efficient Catalysts for CO Oxidation Reactions
2019Co-Authors: Yanan Tang, Weiguang Chen, Huadou Chai, Gao Zhao, Xianqi DaiAbstract:This study explores the metal Co- and Nonmetal-Atom-codoped graphene (CoNMx-graphene, x = 1–3 and NM = N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show the formation mechanism of CoNM3-graphene configurations and their corresponding electronic structures and magnetic properties. On the CoNM3-graphene sheets, the adsorbed O2 is more stable than that of the CO molecule and serves as the reactive species. Besides, the coadsorption of CO/O2 (or 2CO) has larger adsorption energies than those of the isolated O2 and CO molecules, which would be used as an initial state for the CO oxidation reactions. Furthermore, the possible reaction mechanisms for CO oxidation on CoNM3-graphene are investigated in detail. It is found that the Eley–Rideal (ER) mechanism (CO + O2 → CO2 + Oads) on CoN3-graphene sheets has a smaller energy barrier than that of another initial state (CO + O2 → CO3), which is energetically more favorable than the Langmuir–Hinshelwood and new termolecular Eley–Rideal mechanisms. Among the CoNM3-graphene sheets, the CO oxidation reactions through the completely ER reactions are more likely to proceed rapidly on CoN3-graphene (
