Published as part of The Journal of Physical Chemistry C special issue “Spectroscopic Techniques for Renewable Energy”. Nowadays, in the face of escalating global energy demands and pressing environmental concerns, the necessity for developing sustainable energy solutions has become extremely urgent. Renewable energy sources, including hydrogen, carbon conversion, rechargeable batteries, and photovoltaics

This study employs first-principles calculations to investigate the behavior of two-dimensional carriers at the interfaces and surfaces of polar/polar LaAlO3/KTaO3 (LAO/KTO) heterostructures. Unlike the traditional LaAlO3/SrTiO3 (LAO/STO) polar/nonpolar heterostructures with LaAlO3 unit-cell thickness-dependent critical conductive behavior, the LaAlO3/KTaO3 heterostructures are demonstrated to have

The use of effective, environmentally friendly inhibitors is a promising strategy to mitigate metallic corrosion. This work involved the development of a newly developed imidazopyridine-based compound (i.e., MPPIP) and an assessment of its effectiveness as an anti-corrosive entity for the mild steel metal (MS) in 1.00M hydrochloric medium. The compound’s performance was evaluated using potentiodynamic

Enhancing the thermoelectric (TE) performance of materials requires simultaneous optimization of the power factor (PF) and reduction of thermal conductivity (κ), a challenging task due to their interdependent nature. This work demonstrates a concurrent enhancement of PF and reduction of κ in the p-type half-Heusler compound, ZrCoBi. Using ab initio electronic structure calculations, we investigate

Understanding the impact of oxidation on the reactivity and performance of Pt nanoparticles (NPs) is crucial for developing durable and efficient catalysts. In this study, we investigate the oxidation process of a realistic Pt NP using a multistep approach combining computational methods (ReaxFF, MACE-MP-0, and DFT) with experimental techniques (XRD, TEM, and EXAFS). Our workflow aims to measure oxidation

An important goal of modern condensed-matter physics involves the search for new states of matter with emergent properties and desirable functionalities. In this study, based on the symmetry analysis and first-principles calculations, the ferromagnetic monolayer MnSbO3 is proven to be a quantum anomalous Hall effect (QAH) insulator with tunable topological state. As the magnetization direction varies

Computational modelling of self-assembly mechanisms is a promising way to establish chemically meaningful relationships between molecular structures of the building blocks and the final outcomes of the spontaneous assemblies. However, such connections are not immediately apparent, due to the presence of complex interplay involving a multitude of intermolecular interactions with complicated temporal

Fluorescence imaging in the second near-infrared (NIR-II) region, characterized by deep tissue penetration and high spatial resolution, has emerged as a promising modality for biomedical applications. However, the majority of NIR-II fluorophores suffer from insufficient brightness primarily attributed to the limited fluorescence quantum yields. Herein, the mechanism of fluorescence brightness enhancement

A series of nanoscale molecular dynamics simulations are carried out at 270 K and 500 bar to explore the nucleation of hydrates using a mixture of water, methane and amino acids. Different concentrations of phenylalanine and tryptophan are used to study the nucleation and growth of methane hydrates. It is found that both amino acids promote the nucleation and growth of methane hydrates at lower concentrations