[This corrects the article DOI: 10.1371/journal.pone.0180113.].
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J Mol Model
December 2024
Computational Materials Research Lab, Department of Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad, India.
Context: Hydrogen storage in porous nanostructured compounds have recently attracted a lot of attention due to the fact that the underlying adsorption mechanism and thermodynamics provide suitable platform for room temperature adsorption and desorption of H molecules. This work reports the findings of a study on the reversible hydrogen storage capacities of Sc and Y decorated C fullerene, conducted using dispersion-corrected density functional theory (DFT) calculation. The transition metal (TM) atoms, such as Sc and Y, are identified to attach to the C-C bridge position of the C fullerene through non-covalent closed-shell interactions.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, University of Nevada Reno, Reno, Nevada, USA.
Hydrogen gas (H) can be produced via entirely solar-driven photocatalytic water splitting (PWS). A promising set of organic materials for facilitating PWS are the so-called inverted singlet-triplet, INVEST, materials. Inversion of the singlet (S) and triplet (T) energies reduces the population of triplet states, which are otherwise destructive under photocatalytic conditions.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Toyota Central R&D Laboratories, Inc., Nagakute 480-1192, Aichi, Japan.
The modification of Pt surfaces with organic compounds like melamine enhances oxygen reduction reaction activity and catalyst durability. Through first-principles free energy calculations utilizing thermodynamic integration and finite-temperature molecular dynamics, enhanced by machine learning force fields for efficient sampling of nanosecond-scale interfacial water fluctuations and incorporating corrections to accurately reproduce first-principles free energies, we demonstrate that melamine destabilizes OH adsorbates, facilitating their removal and enhancing catalytic activity. Unlike alloys, where OH destabilization is driven by changes in electronic structure and surface strain, melamine disrupts hydrogen bonding between OH and interfacial water.
View Article and Find Full Text PDFLangmuir
December 2024
Department of Chemistry, School of Physical Chemical and Applied Sciences, Pondicherry University, Puducherry 605014, India.
The electrochemical CO reduction reaction (CORR) is a promising approach to alleviating global warming and emerging energy crises. Yet, the CORR efficiency is impeded by the need for electrocatalysts with good selectivity and efficiency. Recently, single-atom catalysts (SACs) have attracted much attention in electrocatalysis and are more efficient than traditional metal-based catalysts.
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