Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

Bibi, Sania; Sarfaraz, Sehrish; Yar, Muhammad; Zaman, Muhammad Iqbal; Niaz, Abdul; Khan, Ayesha; Hashmı, Muhammad Alı; Ayub, Khurshid

doi:10.1016/j.molliq.2022.120144

Cited by 15 publications

(4 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Various orientations of amino acids on which surface are optimized at the ωB97XD/6-31G(d,p) level of theory. ωB97XD is a long-range-dispersion-corrected functional, highly recommended and used for the most accurate estimation of noncovalent interactions. − Furthermore, the frequency analysis is also carried out at the same level of theory to corroborate the minimum point at the potential energy surface (PES). Among all of the possible interactions, the most stable complexes are chosen for detailed analysis.…”

Section: Methodsmentioning

confidence: 99%

Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study

Sajjad,

Sarfaraz,

Ayub

2024

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

Beyond the confines of chemistry, molecular chirality and related ideas like symmetry, asymmetry, handedness, symmetry breaking, and chiral recognition have a growing influence in science. In the current study, a twisted carbon nanobelt (TCNB) is used for the chiral discrimination of amino acids (AA) using density functional theory study. The values of interaction energy (E int ) range from −28.55 to −34.45 kcal mol −1 . Two distinct trends of E int are identified, with the TCNB demonstrating selectivity for R-enantiomers of proline and Senantiomers of histidine. Similarly, for threonine, the TCNB is selective toward SR-threonine. Chiral discrimination energy is most pronounced for threonine@TCNB (SR and RS) enantiomeric complexes, i.e., 6.90 kcal mol −1 . Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) analyses reveal that the S enantiomer in each case has maximum interactions compared to the R enantiomer. Electron density difference (EDD) and natural bond orbital (NBO) analyses indicate charge transfer from amino acids toward the belt, with RS-thre@TCNB having a maximum charge transfer, i.e., 2.260 (e − ). Frontier molecular orbital (FMO) analysis reveals a decline in energy gap upon complexations. The highest decrease in energy gap is seen for R-pro@TCNB (3.42 eV from 3.59 eV), which displays high selectivity of the TCNB toward proline. The current study highlights the selectivity of the TCNB toward chiral molecules, showing a significant chiral discrimination ability for S and R enantiomers of amino acids. This work contributes valuable insights into the molecular interactions and chiral recognition involving twisted carbon nanobelts.

show abstract

Section: Methodsmentioning

confidence: 99%

Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study

Sajjad,

Sarfaraz,

Ayub

2024

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

show abstract

“…The calculations are performed at the B3LYP/6-31G(d,p) level of theory. B3LYP is a well-documented DFT functional commonly employed for the computation of thermodynamic stabilities, electronic characteristics, and mechanistic studies of fullerenes. − Furthermore, a B3LYP functional is a proven accurate and a reliable functional in the field of SAC . Therefore, a B3LYP functional is chosen for geometry optimizations and energy profile analysis.…”

Section: Methodsmentioning

confidence: 99%

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study

Sarfaraz,

Yar,

Hussain

et al. 2023

ACS Omega

Self Cite

View full text Add to dashboard Cite

Hydrogen is currently considered as the best alternative for traditional fuels due to its sustainable and ecofriendly nature. Additionally, hydrogen dissociation is a critical step in almost all hydrogenation reactions, which is crucial in industrial chemical production. A cost-effective and efficient catalyst with favorable activity for this step is highly desirable. Herein, transition-metal-doped fullerene (TM@C60) complexes are designed and investigated as single-atom catalysts for the hydrogen splitting process. Interaction energy analysis (E int) is also carried out to demonstrate the stability of designed TM@C60 metallofullerenes, which reveals that all the designed complexes have higher thermodynamic stability. Furthermore, among all the studied metallofullerenes, the best catalytic efficiency for hydrogen dissociation is seen for the Sc@C60 catalyst E a = 0.13 eV followed by the V@C60 catalyst E a = 0.19 eV. The hydrogen activation and dissociation processes over TM@C60 metallofullerenes is further elaborated by analyzing charge transfer via the natural bond orbital and electron density difference analyses. Additionally, quantum theory of atoms in molecule analysis is carried out to investigate the nature of interatomic interactions between hydrogen molecules and TMs@C60 metallofullerenes. Overall, results of the current study declare that the Sc@C60 catalyst can act as a low cost, highly efficient, and noble metal-free single-atom catalyst to efficiently catalyze hydrogen dissociation reaction.

show abstract

“…The process of adding new functional groups to the surface of the materials via chemical or physical interaction is called functionalization [ 183 , 184 ]. DESs have been recognized as functionalization agents for nanomaterial engineering.…”

Section: Design Strategy and Application Of Des For Nanomaterials Fab...mentioning

confidence: 99%

Design Strategy and Application of Deep Eutectic Solvents for Green Synthesis of Nanomaterials

et al. 2023

View full text Add to dashboard Cite

The first report of deep eutectic solvents (DESs) was released in 2003 and was identified as a new member of ionic liquid (IL), involving innovative chemical and physical characteristics. Using green solvent technology concerning economical, practical, and environmental aspects, DESs open the window for sustainable development of nanomaterial fabrication. The DESs assist in different fabrication processes and design nanostructures with specific morphology and properties by tunable reaction conditions. Using DESs in synthesis reactions can reduce the required high temperature and pressure conditions for decreasing energy consumption and the risk of environmental contamination. This review paper provides the recent applications and advances in the design strategy of DESs for the green synthesis of nanomaterials. The strategy and application of DESs in wet-chemical processes, nanosize reticular material fabrication, electrodeposition/electrochemical synthesis of nanostructures, electroless deposition, DESs based nano-catalytic and nanofluidic systems are discussed and highlighted in this review.

show abstract

Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

Cited by 15 publications

References 60 publications

Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study

Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study

Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study

Design Strategy and Application of Deep Eutectic Solvents for Green Synthesis of Nanomaterials

Contact Info

Product

Resources

About