Publications by authors named "B Barbiellini"
A robust method of hazardous metal ion removal from an aqueous environment involves the use of chelating agents, such as ethylenediaminetetraacetic acid (EDTA). Here, we focus on mercury (Hg) uptake by EDTA using both molecular dynamics and density functional theory simulations. Our results indicate that the deprotonation of the EDTA carboxylate groups improves the localization of negative charge on the deprotonated sites.
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- Recent discoveries in superconductivity involving infinite-layer nickelates, specifically LaNiO₂, have sparked new research into electronic interactions impacting these materials.
- Using first-principles simulations, the study reveals that LaNiO₂ displays competing low-energy stripe phases, akin to those found in doped cuprates, driven by complex electronic mechanisms and distortions.
- The findings highlight the significant role of strong electronic correlations and electron-phonon coupling in the behavior of nickelates, offering insights into electronic inhomogeneity and the absence of long-range order.
Removal of CO from air is one of the key human challenges in battling global warming. SIFSIX-3-Cu is a promising metal-organic framework (MOF) suggested for carbon capture even at low CO concentrations. However, the impact of humidity on its performance in direct air capture (DAC) is poorly understood.
View Article and Find Full Text PDFThe presence of hematite (FeO) clusters at low coverage on titanium dioxide (TiO) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density functional theory study of FeOclusters adsorbed on the anatase TiO(101) surface to investigate the effect of FeOon TiO. Our study shows that TiOexhibits improved photocatalytic properties with hematite clusters at low coverage, as evidenced by a systematic study conducted by increasing the number of cluster adsorbates.
View Article and Find Full Text PDFThe enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa2Cu3O6 and discover significant magnetoelastic coupling in experimentally interesting Cu-O bond stretching optical modes [Ning et al.
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