Related papers: [NiFe] dithiolene diphosphine complex for hydrogen…
Designing efficient, metal free, and in-expensive catalyst for electrochemical hydrogen evolution reaction (HER) is crucial for large scale clean and green energy production. Recently synthesized 1D Biphenylene nanoribbons (BPRs) display…
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
Zn-air battery (ZAB) has distinguished itself as new generation of energy storage device due to the high theoretical energy density and its performance relies on the oxygen reduction reaction (ORR) performance of the cathode catalysts.…
The design of efficient and cost-effective catalysts for the hydrogen evolution reaction (HER) is the key for molecular hydrogen (H2) production from electrochemical water splitting. Transition metal dichalcogenides (MX2), most notably…
The project of a new accelerator complex at the Institute for Nuclear Research of RAS in Troitsk has recently been included in the Russian National Program ``Fundamental Properties of Matter". It will sustain a proton beam with a current of…
Invariant mass spectra of di-electrons stemming from bremsstrahlung processes are calculated in a covariant diagrammatical approach for the exclusive reaction D p \to p_{\rm sp} n p e^+ e^- with detection of a forward spectator proton,…
In LiNiO$_2$ Ni$^{3+}$ ion has $d^7$ configuration in cubic crystal field with one electron on double degenerate $e_g$ orbitals, and such ion is considered to be Jahn-Teller (JT) active. However despite the fact, that this compound is an…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
Experiments with low-Z powder injection in DIII-D high confinement discharges demonstrated increased divertor dissipation and detachment while maintaining good core energy confinement. Lithium (Li), boron (B), and boron nitride (BN) powders…
The conversion of biomass-derived materials into value-added products via photocatalysis holds significant promise in driving the development of renewable resources. However, since catalytic processes often require high temperatures and…
Diborane (B$_2$H$_6$) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [T. {\v{S}}kere{\v{n}}, \textit{et al.,} Nature Electronics (2020)]. We use density…
Phosphorene, a monolayer of bulk black phosphorus, is promising for light harvest owing to its high charge mobility and tunable direct band gap covering a broad spectral range of light. Here, via atomic-scale first-principles simulations,…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
The relationship between the molecular structure and the formation of the NTB phase is still at an early stage of development. This is mainly related to molecular geometry, while the correlation between the NTB phase and the electronic…
An experimental program is currently underway at the National Ignition Facility (NIF) to compress deuterium and tritium (DT) fuel to densities and temperatures sufficient to achieve fusion and energy gain. The primary approach being…
Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer. Despite its industrial importance, the reaction mechanism of…