Effect of the TiCT (T = O, OH, and H) Functionalization on the Formation of (TiO)/TiCT Composites.

First-principles density functional theory calculations are carried out on the (TiO) cluster supported on the TiCT (0001) surface with different chemical terminations, , -H, -O, and -OH, to study the interaction and understand the TiCT functionalization effect on the formation of (TiO)/TiCT composites. Results show an exothermic interaction for all cases, whose strength is driven by the surface termination, promoting weaker bonds when the MXene is functionalized with H atoms. For TiCH and TiC(OH) MXenes, the interaction is accompanied by a charge transfer towards the titania cluster.

Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of YNS MXene in acidic media.

The production of hydrogen (H) fuel through electrocatalysis is emerging as a sustainable alternative to conventional and environmentally harmful energy sources. However, the discovery of cost-effective and efficient materials for this purpose remains a significant challenge. In this study, we explore the potential of the transition-metal-substituted YNS MXene as a promising candidate for hydrogen production through the hydrogen evolution reaction (HER).

Pleural Effusion Identified by Point of Care Ultrasound (POCUS) in Septic Shock: Impact on Clinical Outcomes.

To analyze the association between pleural effusion detected by chest point of care ultrasound (POCUS) and clinical outcomes in patients with septic shock admitted to an intensive care unit (ICU). A prospective evaluation of ICU patients with septic shock in whom chest POCUS was performed during the first 24 hours of diagnosis to identify the presence and characteristics of pleural effusion. Of 45 patients with septic shock, 17 (38%) had pleural effusion.

Janus ScYCBr MXene as a Promising Thermoelectric Material.

Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of thermoelectric electricity production and expand the potential of the thermoelectric effect for clean energy production. This work focuses on a comprehensive study of the thermoelectric properties of two-dimensional ScYCBr.

Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles.

Ab initio atomistic thermodynamics (AIAT) has become an indispensable tool to estimate Gibbs free energy changes for solid surfaces interacting with gaseous species relative to pressure () and temperature (). For such systems, AIAT assumes that solid vibrational contributions to Gibbs free energy differences cancel out. However, the validity of this assumption is unclear for nanoscale systems.

First principles modeling of composites involving TiO clusters supported on MC MXenes.

First-principles calculations based on density functional theory are performed to investigate the formation of titania/MXene composites taking (TiO)/MC (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) as cases of study. The present systematic analysis confirms a favorable, high exothermic interaction, which promotes important structural reconstructions of the (TiO) cluster along with charge transfer from the MXene to titania. MXenes composed of d transition metals promote the strongest interaction, deformation energy, and charge transfer, followed by d and d MC MXenes.

Correction: The nature of the electronic ground state of MC (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes.

Correction for 'The nature of the electronic ground state of MC (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes' by Néstor García-Romeral , , 2023, , 31153-31164, https://doi.org/10.1039/D3CP04402E.

Tuning electronic levels in photoactive hydroxylated titania nanosystems: combining the ligand dipole effect and quantum confinement.

Reducing the size of titania (TiO) to the nanoscale promotes the photoactive anatase phase for use in a range of applications from industrial catalysis to environment remediation. The nanoscale dimensions of these systems affect the magnitude of the electronic energy gap by quantum confinement. Upon interaction with aqueous environments or water vapour, the surfaces of these systems will also be hydroxylated to some degree.

Clinical Utility of Genetic Testing with Geographical Locations in ADPKD: Describing New Variants.

Our study aims to comment on all ADPKD variants identified in our health area and explain how they are distributed geographically, to identify new variants, and relate the more frequent variants with their renal phenotype in terms of kidney survival. We identified patients suffering from ADPKD in a specialized consultation unit; genealogical trees were constructed from the proband. According to the ultrasound-defined modified Ravine-Pei criteria, relatives classified as at risk were offered participation in the genetic study.

Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures.

The time evolution of the exciton generated by light adsorption in a photocatalyst is an important feature that can be approached from full nonadiabatic molecular dynamics simulations. Here, a crucial parameter is the nonradiative recombination rate between the hole and the electron that form the exciton. In the present work, we explore the performance of a Fermi's golden rule-based approach on predicting the recombination rate in a set of photoactive titania nanostructures, relying solely on the coupling of the ground and first excited state.

Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO Clusters Anchored on the TiC MXene Surface.

First-principles calculations on titania clusters (TiO) (n=5 and 10) supported on the pristine TiC (0001) surface were carried out to understand the properties of semiconductor/MXene composites with implications in (photo)-catalysis. The reported results reveal a high exothermic interaction accompanied by a substantial charge transfer with a concomitant, notorious, deformation of the titania nanoclusters. The analysis of the density of states analysis of the composite systems evidences a metallic character with titania related states crossing the Fermi level.

The nature of the electronic ground state of MC (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes.

A systematic computational study is presented aimed at accurately describing the electronic ground state nature and properties of MC (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes. Electronic band structure calculations in the framework of density functional theory (DFT), carried out with different types of basis sets and employing the generalized gradient approach (GGA) and hybrid functionals, provide strong evidence that TiC, ZrC, HfC, and CrC MXenes exhibit an open-shell conducting ground state with localized spins on the metal atoms, while VC, NbC, MoC, TaC, and WC MXenes exhibit a diamagnetic conducting ground state. For TiC, ZrC, HfC, and CrC, the analysis of the low-lying spin polarized solutions with different spin orderings indicates that their ground states are antiferromagnetic (AFM), consisting of two ferromagnetic (FM) metal layers coupled antiferromagnetically.

Role of N Doping in the Reduction of Titania Nanostructures.

The effect of N-doping of titania (TiO) nanoparticles (NPs) on their reduction through neutral O vacancy (O) formation is investigated using all electron density functional theory-based calculations, including hybrid density functionals, and taking the bipyramidal anatase (TiO) NP as a realistic model. The location of the N dopant is systematically analyzed, including O substitution in the (TiO) structure and N occupying interstitial regions. Our computational study concludes that interstitial N doping is more favorable than N substituting O atoms and confirms that the presence of N reduces the energy gap.

Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO for hydrogen evolution reactions.

The discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO is introduced as an electrocatalyst using first-principles calculations. Density-functional theory calculations indicate that 2D-PbTiO is dynamically and thermodynamically stable.

Electronic and electrocatalytic properties of PbTiO: unveiling the effect of strain and oxygen vacancy.

First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO oxide. Our results show that PbTiO has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO structures does not make it a potential electrocatalyst for the hydrogen evolution reaction.

How does thickness affect magnetic coupling in Ti-based MXenes.

The magnetic nature of TiC, TiC, and TiC MXenes is determined from periodic calculations within density functional theory and using the generalized gradient approximation based PBE functional, the PBE0 and HSE06 hybrids, and the on-site Hubbard corrected PBE+ one, in all cases using a very tight numerical setup. The results show that all functionals consistently predict a magnetic ground state for all MXenes, with spin densities mainly located at the Ti surface atoms. The analysis of solutions corresponding to different spin orderings consistently show that all functionals predict an antiferromagnetic conducting ground state with the two ferromagnetic outer (surface) Ti layers being antiferromagnetically coupled.

Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models.

This Perspective aims at providing a road map to computational heterogeneous photocatalysis highlighting the knowledge needed to boost the design of efficient photocatalysts. A plausible computational framework is suggested focusing on static and dynamic properties of the relevant excited states as well of the involved chemistry for the reactions of interest. This road map calls for explicitly exploring the nature of the charge carriers, the excited-state potential energy surface, and its time evolution.

Theoretical Analysis of Magnetic Coupling in the TiC Bare MXene.

The nature of the electronic ground state of the TiC MXene is unambiguously determined by making use of density functional theory-based calculations including hybrid functionals together with a stringent computational setup providing numerically converged results up to 1 meV. All the explored density functionals (i.e.

Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO nanoparticles.

Titania (TiO) nanoparticles (NPs) are widely employed in applications that take advantage of their photochemical properties ( pollutant degradation, photocatalysis). Here, we study the interrelation between crystallinity, surface hydroxylation and electronic structure in titania NPs with 1.4-2.

An unconstrained approach to systematic structural and energetic screening of materials interfaces.

From grain boundaries and heterojunctions to manipulating 2D materials, solid-solid interfaces play a key role in many technological applications. Understanding and predicting properties of these complex systems present an ongoing and increasingly important challenge. Over the last few decades computer simulation of interfaces has become vastly more powerful and sophisticated.