Reaction mechanisms for thermal and hot N atom interaction with the MoS2 monolayer

Complexation mechanism in LiH-ammonia borane complexes: insights from chemical shielding and vibrational analysis.

The influence of LiH on nNH3BH3 (n = 1, 2) complexes is investigated using quantum chemical analysis, employing various density functional theory (DFT), along with MP2 calculations, complemented by DLPNO-CCSD(T) benchmark calculations, to describe their potential energy surfaces and intermolecular interactions. This pr...

Simulation of phase transition from graphite to nanodiamond

Understanding the coupling mechanism of solutes and vacancies in Al and Mg

The solute–vacancy interactions play a crucial role in determining the strength of alloys, yet their underlying mechanisms remain elusive. Here, we introduce a novel descriptor-based framework to understand the mechanisms from an electronic structure perspective. By utilizing intrinsic solute properties, namely, cohesi...

Pressure-driven changes in the bonding energy of LaHx superhydrides.

The nature of chemical bonding in lanthanum superhydrides (LaHx) was studied using Wannier-function-based energy decomposition together with Bader charge analysis. The evolution of ionic and covalent contributions, charge redistribution and pair-resolved bond energies were calculated using DFT as a function of volume (...

Toward Realistic Modeling of Complex Semiconductors

Complex semiconductors are increasingly used in energy conversion, optoelectronics, and photocatalysis. Their performance is often controlled by local atomic environments that are not represented by a single ideal crystal structure. In this Perspective, I discuss how atomistic models can include effects such as therm...

Insights from Computational Modeling on the Effect of Doping Ti3C2 MXene Surfaces for the NH3 Conversion Reaction

Density functional theory (DFT) calculations were performed to investigate the effect of doping on ammonia interaction and activation over pristine and modified Ti3C2 MXene surfaces. A Ti vacancy model was used to represent experimentally relevant surface defects, followed by systematic substitution with 14 nonmetal...