Atomic-scale study of lattice distortion and oxygen-rich environment impact on the surface degradation dynamics of zinc-based alloys

Computational Materials Science, Journal Year: 2025, Volume and Issue: 252, P. 113797 - 113797

Published: March 3, 2025

Language: Английский

---

Investigation of the Quinoidal resonance effect towards chromophores in chloroform medium for organic solar cell applications: A DFT/TD-DFT study

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115217 - 115217

Published: March 1, 2025

Language: Английский

---

Construction of Covalent Triazine Frameworks (CTFs) Based on Imine Bonds for Efficient Adsorption of Hg2+ from Water

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142411 - 142411

Published: April 1, 2025

Language: Английский

---

Experimental and computational studies on oxygen functionalization of covalent triazine frameworks for enhanced hydrogen storage

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 95, P. 239 - 246

Published: Nov. 19, 2024

Language: Английский

---

Quantum chemical modelling of non-fullerene donor and acceptor compounds for high performance organic photovoltaics and optoelectronics

Journal of Solid State Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 125152 - 125152

Published: Dec. 1, 2024

Language: Английский

---

MgTe for efficient adsorption of lithium-ion battery fault gases (H2, CO, and CO2) and failure risk index calculation: a DFT computational study

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 53, P. 104995 - 104995

Published: Aug. 25, 2024

Language: Английский

---

Computational Study on the Inhibition Mechanisms of the Ziegler-Natta Catalyst in the Propylene Polymerization Process: Part 1 Effects of Acetylene and Methylacetylene

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(19), P. 10585 - 10585

Published: Oct. 1, 2024

Acetylene and methylacetylene are impurities commonly found in the raw materials used for production of polymers such as polypropylene polyethylene. Experimental evidence indicates that both acetylene can decrease productivity Ziegler-Natta catalyst alter properties resulting polymer. However, there is still a lack understanding regarding mechanisms through which these substances affect this process. Therefore, elucidating crucial to develop effective solutions problem. In study, inhibition by presented compared with incorporation first propylene monomer (chain initiation) elucidate experimental effects. The Density Functional Theory (DFT) method was used, along B3LYP-D3 functional 6-311++G(d,p) basis set. recorded adsorption energies were −11.10, −13.99, −0.31 kcal mol−1, while activation 1.53, 2.83, 28.36 mol−1 acetylene, methylacetylene, propylene, respectively. determined rate constants 4.68 × 1011, 5.29 2.3 10−8 M−1 s−1 Based on values, it concluded reactions more feasible than insertion only if an ethylene molecule has not been previously adsorbed, event reinforces adsorption.

Language: Английский

---

One-Pot Wet Ball Milling Synthesis of CdO@GO Nanocomposites with Antimicrobial Characteristics: Experimental and DFT Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141182 - 141182

Published: Dec. 1, 2024

Language: Английский

---