Exploration of the toxic target gas molecules for layered and tubular g-C3N4: Density functional theory

Shi, Yaxin; Xia, Junyi; Zhou, Muyan; Li, Can; Li, Huanhuan; Niu, Lengyuan; Liu, Xinjuan

doi:10.1016/j.apsusc.2021.151230

Cited by 8 publications

(5 citation statements)

References 39 publications

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“…We performed spin-polarized DFT calculations utilizing the Perdew–Burke–Ernzerhof functional, a computationally friendly choice widely used in the literature, which has been used by many researchers to study organic surfaces such as graphene and in particular C 3 N 4 , our substrate of choice. − …”

Section: Methodsmentioning

confidence: 99%

Photocatalytic Efficiency for CO₂ Reduction of Co and Cluster Co₂O₂ Supported on g-C₃N₄: A Density Functional Theory and Machine Learning Study

Moharramzadeh Goliaei

2024

Langmuir

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It is well known from experimental results that a single atom of cobalt supported on g-C 3 N 4 is an efficient photocatalyst for the reduction of CO 2 to CO, with a better photocatalytic activity than g-C 3 N 4 . In this work, we investigate the performance as catalysts for the CO 2 reduction of single atoms of cobalt and Co 2 O 2 clusters supported on graphitic carbon nitride (g-C 3 N 4 ). Employing density functional theory plus Hubbard (DFT + U) calculations, we investigate in detail the reduction mechanisms to CO and HCOOH for the first time. We find that deposition of cobalt on g-C 3 N 4 decreases the work function of g-C 3 N 4 to 6.6 eV and provides a better candidate for the reduction reaction. In addition, we find that the preferred product of CO 2 reduction on Co@g-C 3 N 4 is CO, with a rate-determining barrier of 0.97 eV, while on Co 2 O 2 @g-C 3 N 4 , CO 2 reduces to formate with a rate-determining barrier of 0.44 eV. We determine the creation of CO 2 from COOH to only take place on Co 2 O 2 @g-C 3 N 4 , with a (relatively high) barrier of 2.27 eV. In order to obtain more easily the transition state energies of the reactions mentioned above, we applied machine learning methods to search for high-importance descriptors for these quantities, in the case of single transition metal atoms supported on C 3 N 4 . Interestingly, our results show that our quantities of interest are closely related to the adsorption energies of products and normalized valence electrons of the products of the elementary reactions as well as those of the metal atoms. The former of these two sets of features can be straightforwardly obtained via DFT, while the latter energies are extensively tabulated. Our results offer guidance for the design of catalysts and photocatalysts for CO 2 reduction on single-metal atoms supported on C 3 N 4 .

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Section: Methodsmentioning

confidence: 99%

Photocatalytic Efficiency for CO₂ Reduction of Co and Cluster Co₂O₂ Supported on g-C₃N₄: A Density Functional Theory and Machine Learning Study

Moharramzadeh Goliaei

2024

Langmuir

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“…The authors proposed the 2D g-C 3 N 4 /CuO as a novel sensor to detect dopamine in real biological samples . Recently, Asif et al used C 4 N nanoflakes for the detection of pesticides and concluded that C 4 N can efficiently be used to detect pesticides in the atmosphere. , Zhou et al investigated the adsorption behavior of pristine and tungsten (W), chromium (Cr), and molybdenum (Mo) metal-doped g-C 3 N 4 complexes toward CO 2 via DFT simulations and observed that the conductivity of g-C 3 N 4 was incredibly increased after doping of respective metals. , Cao et al studied SnO 2 @g-C 3 N 4 composites for efficient sensing of ethanol. The authors concluded that th eSnO 2 @g-C 3 N 4 composite has remarkable electronic behavior in favor of the elevated gas sensing of ethanol .…”

Section: Introductionmentioning

confidence: 99%

“… 28 , 29 Zhou et al investigated the adsorption behavior of pristine and tungsten (W), chromium (Cr), and molybdenum (Mo) metal-doped g-C 3 N 4 complexes toward CO 2 via DFT simulations and observed that the conductivity of g-C 3 N 4 was incredibly increased after doping of respective metals. 30 , 31 Cao et al 32 studied SnO 2 @g-C 3 N 4 composites for efficient sensing of ethanol. The authors concluded that th eSnO 2 @g-C 3 N 4 composite has remarkable electronic behavior in favor of the elevated gas sensing of ethanol.…”

Section: Introductionmentioning

confidence: 99%

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Asif,

Kosar,

Sajid

et al. 2024

ACS Omega

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Ab initio calculations were performed to determine the sensing behavior of g-C 3 N 4 and Li metal-doped g-C 3 N 4 (Li/g-C 3 N 4 ) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory was used. Interaction energies (E int ) illustrate the high thermodynamic stabilities of the designed complexes due to the presence of the noncovalent interactions. The presence of electrostatic forces in some complexes is also observed. The observed trend of E int in g-C 3 N 4 complexes was BA > TAA > AA > TBA, while in Li/g-C 3 N 4 , the trend was BA > AA > TBA > TAA. The electronic properties were studied by frontier molecular orbital (FMO) and natural bond orbital analyses. According to FMO, lithium metal doping greatly enhanced the conductivity of the complexes by generating new HOMOs near the Fermi level. A significant amount of charge transfer was also observed in complexes, reflecting the increase in charge conductivity. NCI and QTAIM analyses evidenced the presence of significant noncovalent dispersion and electrostatic forces in Li/g-C 3 N 4 and respective complexes. Charge decomposition analysis gave an idea of the transfer of charge density between quantum dots and analytes. Finally, TD-DFT explained the optical behavior of the reported complexes. The findings of this study suggested that both bare g-C 3 N 4 and Li/g-C 3 N 4 can effectively be used as atmospheric sensors having excellent adsorbing properties toward toxic analytes.

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“…7–11 In addition, g-C 3 N 4 has recently been theoretically and experimentally demonstrated to function as an excellent gas adsorbent for a variety of gas molecules and is expected to be applied in gas sensors. 12–17 However, the majority of reported gas sensors based on g-C 3 N 4 have been used for the detection of toxic gases ( e.g. , CO, NO, NH 3 , and H 2 S) or humidity.…”

Section: Introductionmentioning

confidence: 99%

“…[7][8][9][10][11] In addition, g-C 3 N 4 has recently been theoretically and experimentally demonstrated to function as an excellent gas adsorbent for a variety of gas molecules and is expected to be applied in gas sensors. [12][13][14][15][16][17] However, the majority of reported gas sensors based on g-C 3 N 4 have been used for the detection of toxic gases (e.g., CO, NO, NH 3 , and H 2 S) or humidity. Only a few reports have described the use of g-C 3 N 4 for hydrogen gas sensing, and these reports continue to employ noble metals as adsorbents.…”

Section: Introductionmentioning

confidence: 99%

A graphitic carbon nitride-coated quartz crystal microbalance gas sensor for H₂ detection

Ishiguro

Nishitani

et al. 2023

J. Mater. Chem. C

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Exploration of the toxic target gas molecules for layered and tubular g-C3N4: Density functional theory

Cited by 8 publications

References 39 publications

Photocatalytic Efficiency for CO₂ Reduction of Co and Cluster Co₂O₂ Supported on g-C₃N₄: A Density Functional Theory and Machine Learning Study

Photocatalytic Efficiency for CO₂ Reduction of Co and Cluster Co₂O₂ Supported on g-C₃N₄: A Density Functional Theory and Machine Learning Study

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

A graphitic carbon nitride-coated quartz crystal microbalance gas sensor for H₂ detection

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Exploration of the toxic target gas molecules for layered and tubular g-C3N4: Density functional theory

Cited by 8 publications

References 39 publications

Photocatalytic Efficiency for CO2 Reduction of Co and Cluster Co2O2 Supported on g-C3N4: A Density Functional Theory and Machine Learning Study

Photocatalytic Efficiency for CO2 Reduction of Co and Cluster Co2O2 Supported on g-C3N4: A Density Functional Theory and Machine Learning Study

Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

A graphitic carbon nitride-coated quartz crystal microbalance gas sensor for H2 detection

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Product

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Photocatalytic Efficiency for CO₂ Reduction of Co and Cluster Co₂O₂ Supported on g-C₃N₄: A Density Functional Theory and Machine Learning Study

Photocatalytic Efficiency for CO₂ Reduction of Co and Cluster Co₂O₂ Supported on g-C₃N₄: A Density Functional Theory and Machine Learning Study

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

A graphitic carbon nitride-coated quartz crystal microbalance gas sensor for H₂ detection