Adsorption mechanism of CO, CO2, NO, NO2, and SO2 gases onto AlNNT(m,n)_k, (m = 5, 7; n = 0, 5, 7; k = 3–9)

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 185, P. 108973 - 108973

Published: Oct. 5, 2024

Language: Английский

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Ca-decorated 2D Irida-graphene as a promising hydrogen storage material: A combination of DFT and AIMD study

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 91, P. 118 - 126

Published: Oct. 13, 2024

Language: Английский

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Solar Hydrogen Production and Storage in Solid Form: Prospects for Materials and Methods

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(19), P. 1560 - 1560

Published: Sept. 27, 2024

Climatic changes are reaching alarming levels globally, seriously impacting the environment. To address this environmental crisis and achieve carbon neutrality, transitioning to hydrogen energy is crucial. Hydrogen a clean source that produces no emissions, making it essential in technological era for meeting needs while reducing pollution. Abundant nature as water hydrocarbons, must be converted into usable form practical applications. Various techniques employed generate from water, with solar production—using light split water—standing out cost-effective environmentally friendly approach. However, widespread adoption of challenged by transportation storage issues, requires compressed liquefied gas tanks. Solid offers promising solution, providing an effective low-cost method storing releasing hydrogen. Solar generation splitting more efficient than other methods, uses self-generated power. Similarly, solid also attractive many ways, including efficiency cost-effectiveness. This can achieved through chemical adsorption materials such hydrides forms. These methods seem costly initially, but once established, they will become considering rising fuel prices, depletion fossil resources, advancements science technology. oxide cells (SOFCs) highly converting electrical energy, producing electricity emissions. If proper established under ambient conditions, used utilization via efficient, safe, technique. With ongoing development techniques, expected soon feasible cost-effective. review comprehensively consolidates research on storage, focusing global standards 6.5 wt% gravimetric capacity at temperatures between −40 60 °C. It summarizes various discusses current challenges storage. includes material selection, structural modifications needed optimal performance potential

Language: Английский

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Activation Mechanism of the H₂ on Au₆‐based Clusters From the Perspective of Chemical Bonding

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(3)

Published: Jan. 1, 2025

Abstract Recently, there is an interesting report (J. Am. Chem. Soc. 2020, 142, 13090–13101) on the photoinduced mechanism for H 2 dissociation studied through a simple Au 6 ‐H model. However, adsorption energy between and only 0.25 eV, H─H bond length slightly longer. Based structural framework of triangular , we have investigated adsorptions transition metals (TM = Ni, Cu, Zn group elements) revealed differences in activation TM atoms. The results confirm that by 5 Ni cluster best terms stability (0.89 eV), where stretching frequency also has very obvious redshift compared with free . AIMD simulations show Ni‐H maintains excellent thermal even at 500 K. density states, molecular orbitals, NCI‐RDG, order analyses indicate Ni∙∙∙H Au∙∙∙H are rather strong, directly showing bonding interactions. By studying atoms, one can obtain fundamental insight into elementary steps take place catalytically active surfaces.

Language: Английский

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An ab-initio analysis of the hydrogen storage behaviour of V doped Si2BN nanotube

International Journal of Hydrogen Energy, Journal Year: 2023, Volume and Issue: 52, P. 1560 - 1567

Published: Oct. 31, 2023

Language: Английский

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Promising hydrogen storage performance of alkali metal (Li, Na, K) decorated arsenene: A DFT study

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 310, P. 117742 - 117742

Published: Oct. 3, 2024

Language: Английский

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High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: July 5, 2023

Abstract The utilization of hybrid materials in separation technology, sorbents, direct air capture (DAC) sensors, adsorbents, and chiral material recognition has increased the past decade due to recognized impact atmospheric pollutants hazardous industrial gases on climate change. A novel material, perchlorate (PClH), been proposed this study for effective sensory detection trapping gases. evaluated structural properties, adsorption mechanism, electronic sensitivity, topological analysis PClH using highly accurate computational methods (M062X-D3BJ/def2-ccpVTZ DSDPBEP86/def2-ccpVTZ). demonstrated that considerable energies favorable interaction with CO2, NO2, SO2, COCl2, H2S. is more suitable detecting liquefiable such as can be easily recovered under ambient conditions. Developing contribute reducing atmosphere, leading a cleaner safer environment.

Language: Английский

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Controlled engineering of high-purity pseudo-boehmite with large pore volume by aluminum alkoxide hydrolysis: Mechanistic understanding and reforming catalysis

Chemical Engineering Science, Journal Year: 2024, Volume and Issue: 298, P. 120372 - 120372

Published: June 12, 2024

Language: Английский

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