DFT investigation for NH3 adsorption behavior on Fe, Ru, and Os-embedded graphitic carbon nitride: promising candidates for ammonia adsorbent

Basharnavaz, Hadi; Habibi‐Yangjeh, Aziz; Kamali, Seyed Hossein

doi:10.1007/s13738-019-01747-7

Cited by 7 publications

(2 citation statements)

References 102 publications

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“…The authors concluded that the interaction of NH 3 with the Os-embedded g-C 3 N 4 is much higher than g-C 3 N 4 systems, with relatively high adsorption energy (−2.73 eV). This research proposed that the Os-doped g-C 3 N 4 is an excellent candidate for adsorption and removal of NO x from the environment . Exploring the literature, it is found that very little work has been proposed on heptazine g-C 3 N 4 as a harmful-molecule sensor.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

“…This research proposed that the Os-doped g-C 3 N 4 is an excellent candidate for adsorption and removal of NO x from the environment. 33 Exploring the literature, it is found that very little work has been proposed on heptazine g-C 3 N 4 as a harmful-molecule sensor.…”

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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Adsorption of H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride investigated by density functional theory

Ibarra-Rodríguez

Sánchez

2020

Bull Mater Sci

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Novel high-performance H2Se sensor based on Zn/P-, Cd/P-, and Hg/P-modified graphitic carbon nitride sheets: A DFT study

Habibi‐Yangjeh

Basharnavaz

2021

J IRAN CHEM SOC

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DFT investigation for NH3 adsorption behavior on Fe, Ru, and Os-embedded graphitic carbon nitride: promising candidates for ammonia adsorbent

Cited by 7 publications

References 102 publications

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

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

Adsorption of H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride investigated by density functional theory

Novel high-performance H2Se sensor based on Zn/P-, Cd/P-, and Hg/P-modified graphitic carbon nitride sheets: A DFT study

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DFT investigation for NH3 adsorption behavior on Fe, Ru, and Os-embedded graphitic carbon nitride: promising candidates for ammonia adsorbent

Cited by 7 publications

References 102 publications

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

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

Adsorption of H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride investigated by density functional theory

Novel high-performance H2Se sensor based on Zn/P-, Cd/P-, and Hg/P-modified graphitic carbon nitride sheets: A DFT study

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

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