| 1 |
The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules
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SURFACE SCIENCE
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| 2 |
A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster
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Structural Chemistry
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| 3 |
Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study
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SYNTHETIC METALS
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| 4 |
Halide ion-driven self-assembly of Zn(II) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study
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New Journal of Chemistry
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| 5 |
Catalytic dehydrogenation of hydrazine borane on pristine and Al-embedded boron nitride nanotubes
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International Journal of Hydrogen Energy
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| 6 |
The healing of B- or N-vacancy defective BNNTs by using CO molecule: a DFT study
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New Journal of Chemistry
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| 7 |
A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 8 |
Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study
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RSC Advances
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| 9 |
A DFT study on SO3 capture and activation over Si- or Al-doped graphene
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Chemical Physics Letters
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| 10 |
A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets
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RSC Advances
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| 11 |
Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction
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APPLIED SURFACE SCIENCE
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| 12 |
Ambient carbon dioxide capture by different dimensional AlN nanostructures: A comparative DFT study
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Superlattices and Microstructures
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| 13 |
A density functional theory study on adsorption and decomposition of acetic acid over silicon carbide nanotubes
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SYNTHETIC METALS
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| 14 |
A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts
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APPLIED SURFACE SCIENCE
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| 15 |
Catalytic activity of silicon carbide nanotubes and nanosheets for oxidation of CO: a DFT study
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New Journal of Chemistry
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| 16 |
Si-doped graphene: A promising metal-free catalyst for oxidation of SO2
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Chemical Physics Letters
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| 17 |
Pd-embedded graphene: An efficient and highly active catalyst for oxidation of CO
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Superlattices and Microstructures
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| 18 |
A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene
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RSC Advances
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| 19 |
Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube
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JOURNAL OF MOLECULAR MODELING
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| 20 |
A computational investigation of oxygen reduction reaction mechanisms on Si- and Aldoped graphene: A comparative study
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Advanced Materials Letters
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