DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation

Xu, Xian‐Yan; Li, Jing; Xu, Huiying; Xu, Xiaoling; Zhao, Cunyuan

doi:10.1039/c6nj00924g

Cited by 92 publications

(42 citation statements)

References 48 publications

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“…Moreover, although the entire reaction through the ER mechanism is exothermic, however, this endothermic reaction step along with the large energy barrier for the formation of CO 3 intermediate indicate that the CO oxidation through the ER mechanism is almost impossible over CuN 3 ‐Gr. This finding is in agreement with other related studies …”

Section: Resultssupporting

confidence: 94%

“…Unlike O 2 molecule, our results indicate that CO adopts an end‐on configuration over CuN 3 ‐Gr, in good agreement with other reports . In the optimized configuration, CO molecule is attached to the Cu atom via its carbon site.…”

Section: Resultssupporting

confidence: 91%

“…According to earlier studies, the CO oxidation over a catalyst surface is generally involved the coadsorption of O 2 and/or CO molecules. Hence, we also consider the coadsorption configurations of CO and O 2 as well as two CO molecules over CuN 3 ‐Gr.…”

Section: Resultsmentioning

confidence: 99%

“…Although the interaction between perfect graphene and deposited metal atoms is weak due to its π‐conjugated structure, however, a number of theoretical studies have shown that chemical doping of graphene with foreign atoms can remarkably improve the dispersion of metal atoms and hence enhance their catalytic activity . For instance, it has been theoretically reported that chemically‐doped graphene with a single metal (Fe, Cu, Ni, and Ti) or nonmetal (Si, Al, and P) atom exhibits an exceptional catalytic activity for low‐temperature oxidation of CO molecule. Moreover, recent studies have indicated that introducing active nonprecious transition metal (TM) atoms into nitrogen‐doped graphene (N‐Gr) could offer highly active reaction sites for CO oxidation or oxygen reduction reaction .…”

Section: Introductionmentioning

confidence: 99%

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A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

Esrafili

Mousavian

2018

Int J of Quantum Chemistry

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Using dispersion-corrected density functional theory (DFT) calculations, a single Cu adatom incorporated nitrogen-doped graphene (CuN 3 -Gr) is proposed as a new and highly active noble-metalfree catalyst for carbon monoxide (CO) oxidation reaction. According to our results, the Cu adatom can be stably anchored onto the monovavancy site of the nitrogen-doped graphene, and the resulting large diffusion barrier suggests that the metal clustering is avoided in CuN 3 -Gr. Three possible reaction mechanisms for CO oxidation (ie, Eley-Rideal, Langmuir-Hinshelwood, and termolecular Eley-Rideal) are systematically studied. It is found that the activation energy for the ratedetermining step of the termolecular Eley-Rideal mechanism is only 0.13 eV, which is much smaller than those of others. The results of this study may provide a useful guideline for the design of highly active and promising single-metal catalysts for the CO oxidation reaction based on graphene.

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Section: Resultssupporting

confidence: 94%

Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

Esrafili

Mousavian

2018

Int J of Quantum Chemistry

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“…In particular, most of these metal‐doped graphene sheets have been studies for the CO oxidation . For instance, quantum chemical calculations have indicated that the chemical doping of graphene with atoms like Si, Al,, Ni, Fe or metal clusters provide quite low reaction energies comparable with those of noble metal catalysts. Among those, transition metal (TM) doped graphene sheets are considered as a low cost catalyst that can proceed the reaction under a mild condition –,,,,…”

Section: Introductionmentioning

confidence: 99%

CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study

Esrafili

Heydari

2018

ChemistrySelect

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We report a detailed theoretical investigation on the possible reaction mechanisms of CO oxidation catalyzed by a single Ti atom supported on divacancy defective graphene (TiDVG). The reaction between the adsorbed O2 with CO molecules on TiDVG is compared via three different mechanisms, i. e. Eley‐Rideal (ER), Langmuir‐Hinshelwood (LH) and termolecular Eley‐Rideal (TER). According to our results, the energy barrier for the rate determining step of CO + O2 reaction in the TER mechanism is smaller than those of ER and LH ones. This can be attributed to the significant mixing of electronic states of adsorbed CO and O2 at the reaction site, as well as due to a sizable charge‐transfer from the surface to these molecules. On the other hand, the calculated adsorption energies indicate that the coadsorption of O2 and CO molecules is slightly more energetically favored with respect to the coadsorption of two CO molecules. This result together with the relatively small reaction barriers reveal that the LH mechanism is also possible to occur at low temperature. Our results reported here suggest that TiDVG can be regarded as a green, low‐cost and highly active catalyst for CO oxidation at room temperature.

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Single Atom Catalysts on Carbon‐Based Materials

2018

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Metal particle size is an important parameter to consider when looking at supported catalyst performances. As for other properties, surface reactivity of metallic nanoparticles is thus highly size‐dependent. The smallest size that can be reached for this type of object is of course the isolated atom deposited on a support. The preparation of single‐atom catalysts (SAC) is not trivial, since to avoid clustering, the mean adsorption energy of the metal on the support should be higher than its cohesive energy. The choice of a support that allows a strongly interacting environment with the metal is therefore a key step in the preparation of such catalysts. The spectrum of carbon (nano)materials is very broad, and their structure as well as their surface chemistry, although sometime complex, can be tuned and exploited for the stabilization of SAC. This Review summarizes in a comprehensive manner experimental and computational studies aiming at: i) preparing SAC on carbon materials, ii) understanding the metal‐support interactions in SAC, and iii) studying how this relates to catalytic performances. The use of SAC follows well the needs dictated by society (energy and environment issues), and many studies have already been published in various fields, such as thermal catalysis, photocatalysis and electrocatalysis.

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DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation

Abstract: Theoretical investigations predict that Ni-doped graphene is a promising catalyst for CO oxidation at mild temperatures.

Cited by 92 publications

References 48 publications

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study

Single Atom Catalysts on Carbon‐Based Materials

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