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Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm.…
The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essential component of the hydrogen economy is the efficiency of…
This paper presents a new chemical kinetic model developed for the simulation of auto-ignition and combustion of engine surrogate fuel mixtures sensitized by the presence of NOx. The chemical mechanism is based on the PRF auto-ignition…
The photocatalytic production of hydrogen peroxide (H$_2$O$_2$) from water is a promising strategy for solar-to-chemical energy conversion. Herein, we investigate the effect of metal-free heteroatom doping (B, O, P, and S) on the…
Photoelectrochemical solar water splitting is a promising approach to convert solar energy into sustainable hydrogen fuel using semiconductor electrodes. Due to their visible light absorption properties, oxynitrides have shown to be…
The discovery of superconductivity (SC) with critical temperature $T_c$ above the boiling point of liquid nitrogen in pressurized La$_3$Ni$_2$O$_{7}$ has sparked a surge of exploration of high-$T_c$ superconductors in the Ruddlesden-Popper…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
Understanding the intricate interplay between soot dynamics and chemical reactions within catalytic diesel particulate filters (CDPF) is crucial for enhancing both filtration efficiency and regeneration performance. In this paper, we…
The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant a_SO and the Lande parameter g, by using peculiarities of UHF results for open-shell systems. The approach is…
The structure and dehydration mechanism of the proton conducting oxide Ba$_{2}$In$_{2}$O$_{5}$(H$_{2}$O)$_{x}$ are investigated by means of variable temperature Raman spectroscopy together with inelastic neutron scattering. At room…
The protonation of N2 bound to the active center of nitrogenase has been investigated using state-of-the-art DFT calculations. Dinitrogen in the bridging mode is activated by forming two bonds to Fe sites, which results in a reduction of…
We present Temperature Programmed Desorption (TPD) experiments of CO and N2 ices in pure, layered and mixed morphologies at various ice "thicknesses" and abundance ratios as well as simultaneously taken Reflection Absorption Infrared…
We present a novel heterostructured approach to disentangle the mechanism of electrical transport of the strongly correlated PrNiO3, by placing the nickelate under the photoconductor CdS. This enables the injection of carriers into PrNiO3…
For decades of catalysis research, the d-band center theory that correlates the d-band center and the adsorbate binding energy has successfully enabled the accelerated discovery of novel catalyst materials. Recent studies indicate that, on…
This study investigates the structural, electronic, and catalytic properties of pristine and doped C$_4$N$_2$ nanosheets as potential electrocatalysts for the hydrogen evolution reaction. The pristine C$_{36}$N$_{18}$ nanosheets exhibit…
Boron carbide: A traditional ceramic material shows unique properties when explored in nano-range. Specially designed boron based nanocomposite has been synthesized by reflux method. The addition of SnO2 in base matrix increase the defect…
We study the dynamics of the sea surface temperature (SST) anomaly using a model of the temporal patterns of two sub-regions, mimicking behaviour similar to El Ni\~no Southern Oscillations (ENSO). Specifically, we present the existence,…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…