https://hal.science/hal-03932175/document

DFT and Molecular Docking Study of the Effect of a Green Solvent (water and DMSO) on the Structure, MEP, and FMOs of the 1-Ethylpiperazine-1,4-diium bis(hydrogenoxalate) Compound

The colossal increase in the use of Lithium-ion batteries (LiBs) necessitates their efficient recycling to ensure a steady supply of essential cathode materials, e.g., Li, Co, and Ni, as well as to tackle huge bulks of battery waste. Deep Eutectic Solvents (DESs) are green solvents with immense potential in the hydrometallurgical recycling of LiB cathodes, although their leaching mechanism has not been explored. We investigate the leaching mechanism of the different transition metals (TM), e.g., Co, Ni, and Li, from the most abundantly used LiB cathode materials NMC and NCA in an ethylene glycol (EG):choline chloride(ChCl) based DES. Leaching experiments performed by altering different parameters and density functional theory (DFT) calculations imply that EG participates in H-bonding and weakens the metal–oxygen bond of the TMs, whereas Cl– attacks the metal center to form chlorometalate complexes. Li on the other hand is surrounded by Cl– ions and leached in the solution. The increased concentration of ChCl in DES ensures the facile formation of these complexes and enhances leaching. 

Mechanistic Study of Lithium-Ion Battery Cathode Recycling Using Deep Eutectic Solvents

Biochemically derived monoamine as serotonin is usually life threatening if found in excess amount in the human body, this is often caused by the excessive use of serotonergic drugs. Hence, reason to explore the sensing efficacy of various nano-materials. In this present study, the potency of pure and transition-metals (X = Ag, Au, Pd, and Pt) doped zinc oxide(Zn11-X-O12) nanostructured materials has been explored for the optimum adsorption of serotonin using the density functional theory (DFT) computation at the ωB97X-D/Gen/Lan2DZ/6–311 + +G (d,p)level of theory. The adsorbing performances of the studied nanocages were evaluated via the sensing mechanisms, quantum descriptors, and natural bond orbital (NBO) analysis. Quantum theory of atoms in molecule (QTAIM) and the reduced density gradient (RDG) analysis has been invoked in the study of weak interactions. The adsorption phenomena observed is best described as physisorption due to the positive adsorption enthalpy observed. Among all, [email protected]/ZnO exhibits better attributes for the adsorption of serotonin due to its relatively least negative adsorption enthalpy and greatest stability (least Eg =7.3310 eV). The order of stability follows a decreasing pattern of: [email protected]/ZnO > [email protected] > [email protected]/ZnO > [email protected]/ZnO > [email protected]/ZnO. Finally, this result indicates deformation (positive enthalpy) on interacting with the surfaces. 

Sensor behavior of transition-metals (X = Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin

In view of the numerous environmental hazards and health challenges linked to sulfur (iv) oxide (SO2), an indirect greenhouse gas, and the resultant need to develop efficient gas nanosensor devices, this research had as its principal focus on the theoretical evaluation of the gas sensing potential of metals: Ag, Au and Cu functionalized silicon-doped quantum dots (Si@QD) for the detection and adsorption of SO2 gas investigated using the first-principles density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2-SVP level of theory. Eight (8) possible adsorption modes: SO2_O_Si@QD, SO2_O_Ag_Si@QD, SO2_O_Au_Si@QD, SO2_O_Cu_Si@QD, SO2_S_Si@QD, SO2_S_Ag_Si@QD, SO2_S_Au_Si@QD, and SO2_S_Cu_Si@QD were considered based on SO2 interactions with the studied materials at the -S and -O sites of the SO2 molecule. The counterpoise correction (BSSE) showed that five of the eight interactions had favorable Ead + BSSE values ranging from -0.31 to -1.98 eV. All the eight interactions were observed to be thermodynamically favorable with ΔG and ΔH ranging from -129.01 to -200.24 kcal/mol and -158.26 to -229.73 kcal/mol respectively. Results from the topology analysis reveal that van der Waals forces occurred the greatest at the gas-sensor interphase while SO2_S_ Cu_Si@QD is predicted to have the highest sensing potency based on the conductivity and recovery time estimations. These results confirm the potential efficient feasibility of real-world device application of the metals (Ag, Au, Cu) functionalized Si-doped QDs. 

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping

Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl: Synthesis, empirical and DFT calculations

/pdf/deciphering-non-covalent-interactions-of-13-3s3w56b7.pdf

Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Peng Shi

Author Tools

Chat about Author

Papers

Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study

Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl: Synthesis, empirical and DFT calculations

Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study