Dataset Information

Mechanical, Structural and Electronic Properties of CO2 Adsorbed Graphitic Carbon Nitride (g-C3N4) under Biaxial Tensile Strain.

ABSTRACT: We investigate mechanical, structural and electronic properties of CO2 adsorbed graphitic carbon nitride (g-C3N4) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO2 adsorbed g-C3N4 system increases and then decreases linearly with the increasing biaxial strain, reaching maximum at 0.12 strain. This is primarily caused by the plane N-C stretching of the g-C3N4. Furthermore, both the Perdew-Burke-Ernzerhof (PBE) and Heyd- Scuseria-Ernzerhof screened hybrid functional (HSE06) band gaps show direct-indirect transitions under biaxial tensile strain and have the maximum also at 0.12 strain. It is found that there is large dipole transition matrix element around Γ point, leading high optical absorption coefficients of the deformed adsorption system, which would be of great use for the applications of new elastic nanoelectronic and optoelectronic devices.

SUBMITTER: Qu LH

PROVIDER: S-EPMC8347895 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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Mechanical, Structural and Electronic Properties of CO2 Adsorbed Graphitic Carbon Nitride (g-C3N4) under Biaxial Tensile Strain.

Qu Li-Hua LH Zhong Chong-Gui CG Zhou Peng-Xia PX Zhang Jian-Min JM

Materials (Basel, Switzerland) 20210723 15

We investigate mechanical, structural and electronic properties of CO2 adsorbed graphitic carbon nitride (g-C3N4) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO2 adsorbed g-C3N4 system increases and then decreases linearly with the increasing biaxial strain, reaching maximum at 0.12 strain. This is primarily caused by the plane N-C stretching of the g-C3N<su ...[more]

PMID: 34361303

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Project description:The present study investigated the role of graphitic carbon nitride (C3N4) in alleviating cadmium (Cd)- and arsenic (As)-induced phytotoxicity to rice (Oryza sativa L.). A high-temperature pyrolysis was used to synthesize the C3N4, which was characterized by transmission electron microscopy, Fourier-transform infrared spectroscopy, and dynamic light scattering. Rice seedlings were exposed to C3N4 at 50 and 250 mg/L in half-strength Hoagland's solution amended with or without 10 mg/L Cd or As for 14 days. Both Cd and As alone resulted in 26-38% and 49-56% decreases in rice root and shoot biomass, respectively. Exposure to 250 mg/L C3N4 alone increased the root and shoot fresh biomass by 17.5% and 25.9%, respectively. Upon coexposure, Cd + C3N4 and As + C3N4 alleviated the heavy metal-induced phytotoxicity and increased the fresh weight by 26-38% and 49-56%, respectively. Further, the addition of C3N4 decreased Cd and As accumulation in the roots by 32% and 25%, respectively, whereas the metal contents in the shoots were 30% lower in the presence of C3N4. Both As and Cd also significantly altered the macronutrient (K, P, Ca, S, and Mg) and micronutrient (Cu, Fe, Zn, and Mn) contents in rice, but these alterations were not evident in plants coexposed to C3N4. Random amplified polymorphic DNA analysis suggests that Cd significantly altered the genomic DNA of rice roots, while no difference was found in shoots. The presence of C3N4 controlled Cd and As uptake in rice by regulating transport-related genes. For example, the relative expression of the Cd transporter OsIRT1 in roots was upregulated by approximately threefold with metal exposure, but C3N4 coamendment lowered the expression. Similar results were evident in the expression of the As transporter OsNIP1;1 in roots. Overall, these findings facilitate the understanding of the underlying mechanisms by which carbon-based nanomaterials alleviate contaminant-induced phyto- and genotoxicity and may provide a new strategy for the reduction of heavy metal contamination in agriculture.

Dataset Information

Mechanical, Structural and Electronic Properties of CO2 Adsorbed Graphitic Carbon Nitride (g-C3N4) under Biaxial Tensile Strain.

Publications

Mechanical, Structural and Electronic Properties of CO<sub>2</sub> Adsorbed Graphitic Carbon Nitride (g-C<sub>3</sub>N<sub>4</sub>) under Biaxial Tensile Strain.

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