Calculations of adsorption, coadsorption, diffusion, and reaction barriers of H atoms in the H2 formation on a positively charged coronene

Sanchéz, Morella; Ruette, Fernando

doi:10.1016/j.cplett.2019.136913

Cited by 5 publications

(3 citation statements)

References 37 publications

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“…They have been identified through their vibrational signature in infrared spectra and thought to be involved in many important processes that regulate the physical conditions of star-forming regions . Specifically, PAHs have been extensively studied as catalysts for interstellar H 2 formation. − They may also play a role as reagents in many reactions involving atoms, ions, and molecules that contribute to the rich organic inventory of space . Finally, it has been suggested that PAHs may be more directly involved in the origin of life by providing a convenient assemblage structure for RNA …”

Section: Introductionmentioning

confidence: 99%

Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

et al. 2021

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Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the {010} forsterite (Mg 2 SiO 4 ) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine {010} forsterite surface and with transition-metal cations (Fe 2+ and Ni 2+ ) using PBE-D4 and a vdW-inclusive density functional (Dion, Rydberg, Schröder, Langreth, and Lundqvist (DRSLL)) with LCAO methods. PBE-D4 shows good agreement with coupled-cluster methods (CCSD(T)) for the binding energy trend of cation complexes and with PW methods for the binding energy of benzene on the forsterite surface with a difference of about 0.03 eV. The basis set superposition error (BSSE) correction is shown to be essential to ensure a correct estimation of the binding energies even when large basis sets are employed for single-point calculations of the optimized structures with smaller basis sets. We also studied the interaction of naphthalene and benzocoronene on pristine and transition-metal-doped {010} forsterite surfaces as a test case for PBE-D4. Yielding results that are in good agreement with the plane wave methods with a difference of about 0.02–0.17 eV, the PBE-D4 method is demonstrated to be effective in unraveling the binding structures and the energetic trends of aromatic molecules on pristine and transition-metal-doped forsterite mineral surfaces. Furthermore, PBE-D4 results are in good agreement with its predecessor PBE-D3(BJM) and with the vdW-inclusive density functionals, as long as transition metals are not involved. Hence, PBE-D4/CP-DZP has been proven to be a robust theory level to study the interaction of aromatic molecules on mineral surfaces.

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Section: Introductionmentioning

confidence: 99%

Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

et al. 2021

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“…The weight of the adsorbent is one of the variables that affect the adsorption process. As the weight of the adsorbent increases, the adsorption process will intensify [15]. As seen in Figure 4, variations in activated carbon weight are utilized to calculate the ideal weight of activated carbon to lower TSS levels in hospital waste.…”

Section: Figure 3 Bcp Adsorption Performance Based On Contact Time Va...mentioning

confidence: 99%

Reducing TSS in hospital waste with adsorbents from corn peel

Walanda,

Nurmayanti,

Napitupulu

2024

IOP Conf. Ser.: Earth Environ. Sci.

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The purpose of this study was to determine whether biochar made from corn peels (BCP) might be used as an adsorbent to lower hospital waste water’s total suspended solids (TSS). The outcomes of the experiments showed how well BCP worked to address the crucial issue of wastewater treatment. Hospital wastewater samples had much lower TSS levels when BCP was added; TSS reduction increased with biochar content. The best conditions for the adsorption process were identified, and a certain range of biochar concentration was shown to be excellent. Longer biochar-waste water contact times improved TSS removal even further. The significance of biochar as an adsorbent was highlighted by comparison with control groups, as the latter showed negligible alterations in TSS levels. The results demonstrate how BCP when combined with a 1.5-gram adsorbent and a 24-hour contact duration, can reduce TSS in hospital wastewater by up to 87.5% sustainably and economically. The study also highlights the need for more investigation and optimization to enhance the material’s effectiveness in a range of wastewater treatment scenarios.

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“…One of our previous studies has demonstrated that it is essential to also consider larger cluster sizes like Pd 21 , which are closer to Pd nanoparticle sizes present in experimental systems. Several aspects of hydrogen adsorption, dissociation, and diffusion on clean and doped graphitic surfaces have been studied before both theoretically and experimentally; e.g., see refs and and the recent review by Gerber et al In the current work we study the effects of doping a graphitic surface with chemically different nitrogens on the spillover from Pd nanoparticles together with binding and diffusion of the spillover hydrogen and provide additional insights into the electronic structure of hydrogen at the different binding sites.…”

Section: Introductionmentioning

confidence: 97%

How Nitrogen Doping Affects Hydrogen Spillover on Carbon-Supported Pd Nanoparticles: New Insights from DFT

Warczinski

Hättig

2021

J. Phys. Chem. C

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The process of hydrogen spillover on metal nanoparticle decorated carbon surfaces has been discussed for many years due to its importance for heterogeneous catalysis and hydrogen storage. The present density functional theory (DFT) study supports recent experimental observations of the hydrogen spillover process. By use of model systems of carbon-supported palladium nanoparticles, the details of hydrogen spillover are investigated and the effects of nitrogen doping on such processes are elucidated. It is found that graphitic nitrogen atoms and water molecules significantly facilitate the hydrogen spillover reaction and serve as anchoring sites for the spillover hydrogen atoms.

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Calculations of adsorption, coadsorption, diffusion, and reaction barriers of H atoms in the H2 formation on a positively charged coronene

Cited by 5 publications

References 37 publications

Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

Reducing TSS in hospital waste with adsorbents from corn peel

How Nitrogen Doping Affects Hydrogen Spillover on Carbon-Supported Pd Nanoparticles: New Insights from DFT

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