Výsledky vyhľadávania - "CHEMISORPTION"

Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces.

Autori: Liu, Songrui Xu, Jianhang Kanai, Yosuke

Zdroj: Journal of Chemical Physics. 8/28/2025, Vol. 163 Issue 8, p1-10. 10p.

Predmety: *DENSITY functional theory, *CHEMISORPTION, *APPROXIMATION theory, *HYDROGEN absorption & adsorption, *ELECTRONIC structure, *QUANTUM computing

Dissociative chemisorption pathways of oxygen on Nb(100) surface: A first-principles study.

Autori: Fan, Dingxin Cheng, Guangming Nashine, Divyansha a ďalší

Zdroj: Journal of Applied Physics. 7/14/2025, Vol. 138 Issue 2, p1-6. 6p.

Predmety: *CHEMISORPTION, *OXYGEN, *DIPOLE moments, *METALLIC surfaces, *ELECTROSTATIC interaction, *OXIDATION, *DENSITY functional theory, *CHARGE transfer

A practical quasi-classical trajectory method to avoid zero-point energy leakage in dissociative chemisorption of polyatomic molecules on surfaces.

Autori: Jiang, ZhiKai Zhang, Liang Bonnet, Laurent a ďalší

Zdroj: Journal of Chemical Physics. 7/7/2025, Vol. 163 Issue 1, p1-8. 8p.

Predmety: *QUASI-classical trajectory method, *CHEMISORPTION, *POLYATOMIC molecules, *GROUND state energy, *SURFACE reactions, *PHYSISORPTION, *QUANTUM theory, *DATA binning

Conduction mechanism modulation in ZnO nanowire networks for enhanced UV photosensitivity.

Autori: Ergun, Ridvan Canning, Harry Gallant, Andrew J. a ďalší

Zdroj: Journal of Applied Physics; 10/28/2025, Vol. 138 Issue 16, p1-7, 7p

Predmety: ZINC oxide, PHOTODETECTORS, NANOWIRES, CHEMISORPTION, PHOTOCHEMISTRY

A 3D cobalt corrole-based Zr-MOF for the selective adsorption of carbon monoxide.

Autori: Rapady, Ken Yang, Jian Brandès, Stéphane a ďalší

Zdroj: Chemical Communications. 11/18/2025, Vol. 61 Issue 89, p17408-17411. 4p.

Predmety: *CHEMISORPTION, *METAL-organic frameworks, *PHYSISORPTION, *MICROPOROSITY, *COBALT porphyrins

Exploring 2D Y2N as a promising hydrogen storage material.

Autori: Modi, Nidhi Naik, Yashasvi Khengar, S. J. a ďalší

Zdroj: International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics. 10/30/2025, Vol. 39 Issue 26/27, p1-11. 11p.

Predmety: *HYDROGEN storage, *CHEMISORPTION, *DENSITY functionals, *PHYSISORPTION, *HYDROGEN as fuel

NO2 Adsorption at Humid, Low‐Concentration Environments Using Undulated and Metalated Covalent Organic Frameworks.

Autori: Wang, Rui Wang, Yuying Zhang, Zeyu a ďalší

Zdroj: Advanced Functional Materials. Oct2025, p1. 10p. 6 Illustrations.

Predmety: *CHEMISORPTION, *METALATION, *ENVIRONMENTAL remediation, *CHEMICAL stability, *HYDROPHOBIC interactions, *NITROGEN, *SORBENTS, *PHYSISORPTION

A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping.

Autori: Ngana, Obinna C. Nwagu, Adanna D. Oyebanji, Opeyemi M. a ďalší

Zdroj: Scientific Reports. 10/6/2025, Vol. 15 Issue 1, p1-14. 14p.

Predmety: *GAS absorption & adsorption, *CHEMISORPTION, *DOPING agents (Chemistry), *POLLUTION monitoring, *FULLERENES, *DENSITY functional theory

Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces.

Autori: Liu, Songrui Xu, Jianhang Kanai, Yosuke

Zdroj: Journal of Chemical Physics; 8/28/2025, Vol. 163 Issue 8, p1-10, 10p

Predmety: DENSITY functional theory, CHEMISORPTION, APPROXIMATION theory, HYDROGEN absorption & adsorption, ELECTRONIC structure, QUANTUM computing

Bond-selective effect for the dissociative chemisorption of HOD on the Ni(100) surface revealed at the full-dimensional quantum dynamical level.

Autori: Liu, Tianhui Fu, Bina Zhang, Dong H.

Zdroj: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-7. 7p.

Predmety: *CHEMISORPTION, *POTENTIAL energy surfaces, *DENSITY functional theory, *QUANTUM theory, *BRANCHING ratios, *QUANTUM phase transitions

Rapid and Durable Heavy Metal Sequestration by P(ATU-TMT): Chemisorption-Dominated Binding and Long-Term Environmental Stability.

Autori: Luo, Pan Dai, Weiren Lan, Guihong a ďalší

Zdroj: Journal of Macromolecular Science: Physics. Sep2025, p1-34. 34p. 19 Illustrations.

Predmety: *CHEMISORPTION, *CHELATING agents, *ADSORPTION capacity, *SULFHYDRYL group, *SUSTAINABILITY, *POLYMERIZATION

Adsorption Mechanism of Methyl Orange on MgAlCO3 Layered Double Hydroxide via Computational Modeling.

Autori: Houmani, S. Khnifira, M. Elmouftari, M. a ďalší

Zdroj: ChemistrySelect. 9/16/2025, Vol. 10 Issue 35, p1-12. 12p.

Predmety: *CHEMISORPTION, *DENSITY functional theory, *LAYERED double hydroxides, *PHYSISORPTION, *CHEMICAL properties, *ELECTRON donors, *COMPUTER simulation, *ORGANIC dyes

Adsorption and sensing detection of WTe2 sensors for SF6 decomposed gases of gas insulated switchgear.

Autori: Ma, Fengjie Xiang, Sheng

Zdroj: Molecular Physics. Sep2025, Vol. 123 Issue 17, p1-13. 13p.

Predmety: *CHEMISORPTION, *DENSITY functional theory, *GAS detectors, *DETECTION algorithms, *FAULT diagnosis, *ELECTRIC power equipment, *PHYSISORPTION

Ir- and Pt-Doped InTe Monolayers as Potential Sensors for SF 6 Decomposition Products: A DFT Investigation.

Autori: Tan, Juanjuan Huang, Shuying Dong, Jianhong a ďalší

Zdroj: Materials (1996-1944). Sep2025, Vol. 18 Issue 17, p4022. 14p.

Predmety: *SULFUR hexafluoride, *CHEMISORPTION, *ELECTRONIC materials, *DOPED semiconductors, *GAS detectors, *DENSITY functional theory, *HIGH voltages

Energy Insights on Dissociative Chemisorption of (H2O)n=1,2,3 on Rutile‐TiO2(110).

Autori: Zhang, Yuyuan Yu, Jinke Sun, Feiran a ďalší

Zdroj: International Journal of Quantum Chemistry. 8/5/2025, Vol. 125 Issue 15, p1-13. 13p.

Predmety: *CHEMISORPTION, *TITANIUM dioxide, *PHOTODISSOCIATION, *HYDROGEN bonding, *QUANTUM theory, *POTENTIAL energy surfaces, *SURFACE chemistry, *WATER clusters

Chemisorption of Emerging Contaminants (F⁻, As^III/V, Pb²⁺) Using MOF for Sustainable Water Treatment: A Critical Review.

Autori: Mukherjee, Arnab Mahanty, Eshika Dhak, Debasis

Zdroj: Journal of Inorganic & Organometallic Polymers & Materials. Aug2025, Vol. 35 Issue 8, p6147-6175. 29p.

Predmety: *CHEMISORPTION, *EMERGING contaminants, *SUSTAINABLE development, *GROUNDWATER, *WATER purification, *ENVIRONMENTAL remediation, *POROUS materials, *POISONS

The synergistic influence of porous structure and unsaturated metal sites in MOF-199 on CH3I adsorption.

Autori: Liu, Yao Wang, Yiming Liu, Jie a ďalší

Zdroj: Journal of Radioanalytical & Nuclear Chemistry. Aug2025, Vol. 334 Issue 8, p5729-5742. 14p.

Predmety: *CHEMISORPTION, *METHYL iodide, *METAL-organic frameworks, *MICROPORES, *POROSITY, *DIFFUSION kinetics

Mechanistic Insights into m-Cresol Adsorption on Functional Resins: Surface Chemistry and Adsorption Behavior.

Autori: Wang, Yali Wang, Zhenrui Liu, Zile a ďalší

Zdroj: Materials (1996-1944). Aug2025, Vol. 18 Issue 15, p3628. 20p.

Predmety: *CRESOL, *CHEMISORPTION, *SURFACE chemistry, *INDUSTRIAL wastes, *PHYSISORPTION, *THERMODYNAMICS, *CHEMICAL kinetics, *SYNTHETIC gums & resins

Effective removal of cobalt from aqueous solution by Mn-MOF-74 synthesized using room-temperature, water-based synthesis method.

Autori: Liu, Xinying Lei, Yuhan Shi, Jialin a ďalší

Zdroj: Journal of Radioanalytical & Nuclear Chemistry. Jul2025, Vol. 334 Issue 7, p5155-5166. 12p.

Predmety: *ION exchange (Chemistry), *CHEMISORPTION, *METAL-organic frameworks, *PH effect, *SORBENTS

Postsynthetic amine modification of porous organic polymers for CO2 capture and separation

Autori: Shi, Tianhui Wu, Zheng Wu, Zhongqi a ďalší

Zdroj: Journal of Polymer Science. 62(8):1554-1568

Predmety: porous organic polymers, amine modification, chemisorption, CO2 capture, Engineering Science with specialization in Nanotechnology and Functional Materials, Teknisk fysik med inriktning mot nanoteknologi och funktionella material

Popis súboru: electronic

Prístupová URL adresa: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-515484
https://doi.org/10.1002/pol.20230469