This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its
inclusion in standard Density Functional Theory on electronic, structural, and optical …

The oxygen evolution reaction (OER) is a key process in electrochemical energy conversion
devices. Understanding the origins of the lattice oxygen oxidation mechanism is crucial …

Using density functional theory (DFT), we have investigated the structural and electronic
properties of a prototype ZnO (6, 0) zigzag single-walled nanotube (SWNT) with and without …

Nitrogen-doped ZnO bundle-like nanoparticles were prepared by heating ZnOHF precursor
at different temperatures under an ammonia atmosphere. ZnOHF gradually transformed to N …

Practical implementation of solar-powered water splitting and CO2 reduction to fuels
requires the discovery of efficient and inexpensive photocatalytic (PC) materials. One …

The reaction of ethanol has been investigated on a UO 2 thin film by temperature
programmed desorption. Two channels for ethanol desorption are identified. The first, in the …

Inorganic porous materials are prevailing in energy storage, environment remediation, and
catalysis; however, it is attractive to control the spatial arrangement of heterometals in these …

In the zirconium-based composites, the transport properties of hydrogen atoms directly affect
the precipitation process of the ε-ZrH2 phase. Therefore, the mechanism behind this …

The structural and electronic properties of ZnO (101̅0) and (112̅0) surfaces were
investigated by means of density functional theory applied to periodic calculations at B3LYP …

Abstract Cu _ y Zn _ 1-2 yx Mn _ y/GO Cu y Zn 1-2 yx Mn y/GO (CZMOG) electrodes with y~
0.25 and x~ 0.1 have been fabricated hydrothermally for potential application as a …