Article
Multidisciplinary Sciences
Abdel-Baset A. Mohamed, Abdel-Haleem Abdel-Aty, Montasir Qasymeh, Hichem Eleuch
Summary: In this study, we explore the non-local correlation dynamics in a two-dimensional honeycomb lattice of disordered electrons in a Graphene sheet. The results show that the lattice-point interaction affects the Bell-function non-locality and entanglement concurrence, and the uncertainty-induced non-locality correlation is more stable than the Bell non-locality and concurrence.
SCIENTIFIC REPORTS
(2022)
Review
Chemistry, Multidisciplinary
Diego R. Joya-Cardenas, Juliana P. Rodriguez-Caicedo, Armando Gallegos-Munoz, Gabriela A. Zanor, Maya S. Caycedo-Garcia, Cesar E. Damian-Ascencio, Adriana Saldana-Robles
Summary: Water contamination is a growing problem worldwide, with pollutants such as arsenic, fluoride, and chromium being major concerns. Adsorption using graphene oxide (GO) has become a popular method for removing these contaminants due to its high adsorption capacity and low cost. This review focuses on the advancements and developments of GO-based materials for the adsorption of various contaminants, including arsenite, arsenate, fluoride, and hexavalent chromium. The synthesis techniques and their relationship with adsorption capacities and other physical properties are extensively discussed, highlighting the importance of the sol-gel synthesis method.
Article
Chemistry, Physical
D. Nezval, M. Bartosik, J. Mach, V. Svarc, M. Konecny, J. Piastek, O. Spacek, T. Sikola
Summary: This study investigates the adsorption of water on graphene using van der Waals density functional theory calculations. It is found that the p-doping of graphene can be enhanced when ice-like water structures with water molecules oriented towards graphene are present.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Xinran Zhang, Jiangang Guo
Summary: This research investigates the adsorption stability of benzene as the minimum aromatic conjugated structure on the surface of graphene, and finds that the stability of adsorption positions varies with different sizes of graphene. The study demonstrates that the edge effect of graphene can reveal the mechanism of size effect.
APPLIED SURFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Paige Freyre, Emalee St. Pierre, Thomas Rybolt
Summary: Concerns about the environmental impact of increasing anthropogenic carbon dioxide levels have led to studies exploring solid surfaces' ability to capture this greenhouse gas. Efficient separation of carbon dioxide and nitrogen gas is required for carbon capture. Various solid surfaces, including graphene, carbon slit width pore, and carbon nanotube, show promising results in trapping carbon dioxide. A model graphene surface pore lined with hydrogen bonds enhances the adsorption of carbon dioxide over nitrogen gas. The two-layer version of this pore has a significantly higher carbon dioxide adsorption energy compared to nitrogen gas, with an average ratio of 12.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Fernando Montejo-Alvaro, Diego Gonzalez-Quijano, Jorge A. Valmont-Pineda, Hugo Rojas-Chavez, Jose M. Juarez-Garcia, Dora I. Medina, Heriberto Cruz-Martinez
Summary: The study demonstrates that Pt4-xCux sub-nanoclusters supported on PNG are stable and PNG is a good material to stabilize them. Furthermore, charge transfer from Pt4-xCux sub-nanoclusters to PNG and activation of the CO2 molecule were observed.
Article
Chemistry, Physical
Xiangyan Luo, Yixin Wang, Zean Tian, Jiajun Ma, Hong Yu, Quan Xie
Summary: This paper explores the stability and physical properties of double-walled carbon nanotubes and the bilayer graphene obtained from their unfolding. It examines the influence of tube diameter and chiral index on the stability and metallization trend of carbon nanotubes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Multidisciplinary
Anton Robert, Helene Berthoumieux, Marie-Laure Bocquet
Summary: We calculate the adsorption profiles of ionic free energy at an aqueous graphene interface using a self-consistent approach. We develop a microscopic model for water and treat the liquid and graphene on equal footing. By progressively evaluating the electronic and dipolar coupled electrostatic interactions, we demonstrate that including mutual graphene and water screening allows us to recover the precision of extensive quantum simulations remarkably. We also derive the potential of mean force evolution for several alkali cations.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Vladan J. Anicijevic, Tamara D. Lazarevic-Pasti, Vesna M. Vasic, Dragana D. Vasic Anicijevic
Summary: The study investigated the adsorption mechanism of pesticide dimethoate on graphene-based materials, revealing a cooperative binding mechanism on the adsorption sites and analyzing the thermodynamics of the adsorption process using various adsorption isotherms. The study also correlated experimental results with Density Functional Theory calculations to describe the reactive features of graphene materials.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Multidisciplinary
Feng Gao, Lei Zhang, Libin Yang, Xuefei Zhou, Yalei Zhang
Summary: Three types of graphene oxides (GOs) were prepared and used for the removal of Cr(VI). The adsorption performance of GOs was affected by initial concentration, pH, adsorbent dosage, contact time, and temperature. The adsorption mechanisms involved redox reaction, electrostatic attraction, pore filling, ion exchange, and complexation. The adsorption processes were mainly monolayer chemisorption and equilibrium could be reached in 30 min. The saturation adsorption capacities of GO-M1, GO-M2, and GO-M3 for Cr(VI) were estimated to be 3.5412 mg.g(-1), 2.3631 mg.g(-1), and 7.0358 mg.g(-1), respectively. The adsorption processes of Cr(VI) by GOs were endothermic, entropy-driven, and thermodynamically spontaneous and feasible. These findings provide important insights into the mechanism and application of Cr(VI) removal by GOs.
Article
Chemistry, Physical
Deepak Kag, Nitin Luhadiya, Nagesh D. Patil, S. I. Kundalwal
Summary: This study investigates the adsorption of hydrogen molecules on monolayer graphene through molecular dynamics simulations. It was found that strained graphene layers are more active for hydrogen and have higher storage capability, while different point defects can significantly enhance the hydrogen adsorption capacity of graphene. Moreover, the effects of temperature, pressure, and other factors on the adsorption properties of hydrogen on graphene were explored.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Engineering, Electrical & Electronic
Ruaa. S. Al-Hasnawy, Ali S. Shaker, Muntather H. Albosaabar, Zahraa A. AlMaamouri, Hamed A. Al-taee
Summary: Density Function Theory (DFT) calculations were used to investigate the properties of graphene ribbons, including adsorption energies, energy gaps, and wavelengths. The results show that graphene ribbons are capable of sensing carbon dioxide gas (CO2).
OPTICAL AND QUANTUM ELECTRONICS
(2022)
Article
Engineering, Electrical & Electronic
Jonathan Coignard, Maxime Janvier, Vincent Debusschere, Gilles Moreau, Stephanie Chollet, Raphael Caire
Summary: This paper explores the importance of considering both quality and value metrics in forecasting methods for local energy communities. By creating a broader framework to evaluate forecasting performance, the authors highlight the potential impact of relying solely on quality metrics and emphasize the need to also quantify practical outcomes for local energy communities.
INTERNATIONAL JOURNAL OF ELECTRICAL POWER & ENERGY SYSTEMS
(2021)
Article
Chemistry, Physical
K. Karthick Raja, T. Anusuya, Vivek Kumar
Summary: Hydrogen adsorption on pristine graphene, graphene with defect, and transition metal doped graphene has been studied using density functional theory. The results show that transition metal-doped graphene with defects exhibits better hydrogen adsorption properties, especially the Fe/GD system, which shows higher adsorption energy and stability. The study also suggests that hydrogen concentration can be predicted by measuring conductivity changes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Qian Zhang, Bo Gao, Ling Zhang, Xiaopeng Liu, Jixiang Cui, Yijun Cao, Hongbo Zeng, Qun Xu, Xinwei Cui, Lei Jiang
Summary: This study introduces a nanofiltration membrane based on graphene capillaries that possesses effective ion sieving and high water flux. The membrane achieves controlled water flux by adjusting pressure, while suppressing ion diffusion. The researchers attribute this phenomenon to the graphene nanoconfinement effect.
NATURE COMMUNICATIONS
(2023)
