相关论文: Parallelising Electrocatalytic Nitrogen Fixation B…
Electrocatalytic CO$_2$RR is an interfacial process, involving a minimum of three phases at the contact point of gaseous CO$_2$ with the electrodic surface and the liquid electrolyte. As a consequence, surface chemistry at composite…
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynamics was employed to generate possible chemical reactions, in…
This paper focuses on what we call Reaction Network Cardon Dioxide Removal (RNDCR) framework to analyze several proposed negative emissions technologies (NETs) so as to determine when present-day Earth carbon cycle system would exhibit…
Plasma Assisted Combustion (PAC) is a promising technology to enhance the combustion of lean mixtures prone to instabilities and flame blow-off. Although many PAC experiments demonstrated combustion enhancement, several studies report an…
Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…
Heavy-ion collisions at varying collision energies provide access to different regions of the QCD phase diagram. In particular collisions at intermediate energies are promising candidates to experimentally identify the postulated first…
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive…
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
Low-cost transition metal high-entropy nanoalloys are emerging as sustainable alternatives to platinum group electrocatalysts. Synthesis conditions of single-phase solid solutions can alter phase stability, causing surface composition…
Theoretical modeling of nucleus-nucleus collision often is based on the nucleus-nucleus potential. One of the advanced methods for constructing this potential is the semi-microscopical double-folding model with the M3Y-Paris NN-forces.…
N2 association to the FeMo-cofactor of nitrogenase, including the recently identified central N ligand, has been investigated using first-principles electronic structure calculations. The oxidation state of the resting state of the cofactor…
In-medium effects are introduced in the microscopic description of the effective nucleon-nucleon (NN) interaction potential entitled DDR3Y in terms of the density-dependent nucleon-meson couplings within the Relativistic-Hartree-Bogoliubov…
Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…
The synthesis of new 'Pt-free' electrocatalysts (ECs) for the oxygen reduction reaction (ORR) is reported. The ECs are characterized by a hierarchical 'core-shell' morphology; the 'core' is made of graphene, that is covered by a cratered,…
Fuel cells offer an alternative to burning fossil fuels, but use platinum as a catalyst which is expensive and scarce. Cheap, alternative catalysts could enable fuel cells to become serious contenders in the green energy sector. One…
Here, we report the intriguing observation of stable non-volatile resistance switching (NVRS) in single-layer atomic sheets sandwiched between metal electrodes. NVRS is observed in the prototypical semiconducting (MX2, M=Mo, W; and X=S, Se)…
In this theoretical study, we establish an interrelationship between the nucleon-nucleon interaction potential and the nuclear fusion reaction cross-sections at low energies. The axially deformed self-consistent relativistic mean field with…
Bimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the structural dynamics controlling their performance under real-world conditions remain poorly understood. Here, we combine in situ gas-cell and multimodal…
Nickel-iron layered double hydroxide (NiFe LDH) platelets with high morphological regularity and sub-micrometre lateral dimensions were synthesized using a homogeneous precipitation technique for highly efficient catalysis of the oxygen…
The oxygen reduction reaction (ORR) via the 2-electron mechanism is an efficient way to produce hydrogen peroxide (H2O2) under mild conditions. This study examines the modification of Vulcan XC72 carbon with fluorine (F)-doped niobium oxide…