Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: A DFT study

Raman and first-principles study of the pressure-induced Mott-insulator to metal transition in bulk FePS3

“…Pressure is an excellent tool for tuning the structural, electronic [23][24][25][26], and topological [27] properties [24,25,28] of materials. First-principles calculations have been effectively used to understand the stability of materials through their electronic structure [29][30][31]. Although previous electronic band structure calculations for the bulk FePS 3 predicted its metallic nature [32], experiments confirmed the material as a Mott insulator with a band gap of ~ 1.5 eV, which is the lowest in the TMPX 3 family [33].…”

Dealloying layered PdBi2 nanoflakes to palladium hydride leads to enhanced electrocatalytic N2 reduction

“…The electrochemical nitrogen reduction reaction (NRR)and its most recent variation the nitrogen oxide reduction reaction (NORR) 4,5 have the potential to replace the polluting Haber-Bosch method as it is a mild, green and environmentally-friendly method using renewable electricity. 6 However, the electrochemical synthesis of ammonia is hindered by the low solubility of N 2 in aqueous solutions due to its non-polarizable nature.…”

Dissociative Adsorption of H2S on Li(110) Surface Using Density Functional Theory Calculations and Car‐Parrinello Molecular Dynamics Simulations

“…[53] Since the discovery of graphene, 2D materials have attracted utmost interest among the researchers to explore their structure, stability, properties and applications. [54][55][56][57][58][59][60][61][62][63] Despite of the enormous challenges in the fabrication of 2D metal layers due to their thermodynamic instability, theoretical studies and experimental evidences on successful achievement of 2D metals have assured the existence of stable 2D metal layers. [64][65][66][67][68][69][70] The fabrication of 2D metal patches in the pore of graphene by Rummeli and co-workers have introduced the novel approach for stabilizing 2D metal layers inside a rigid support.…”