相关论文: Parallelising Electrocatalytic Nitrogen Fixation B…
The energy dependence of the rates of the reactions between He$^+$ and ammonia (NY$_3$, Y= {H,D}), forming NY$_2^+$, Y and He as well as NY$^+$, Y$_2$ and He, and the corresponding product branching ratios have been measured at low…
We report a Nb/Al-AlN /Nb superconducting tunnel junction process in which the AlN barrier is formed by plasma nitridation using a compact microwave electron-cyclotron-resonance (ECR) nitrogen plasma source integrated into a standard…
The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of ORR mechanisms on La$B$O$_3$ ($B$=Mn, Fe, Cr) surfaces by…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…
Many reactions in chemistry and biology involve multiple electronic states, rendering them nonadiabatic in nature. These reactions can be formally described using Fermi's golden rule (FGR) in the weak-coupling limit. Nonadiabatic instanton…
Combining insights from quantum chemistry calculations with master equations, we discuss a mechanism for negative differential resistance (NDR) in molecular junctions, operated in the regime of weak tunnel coupling. The NDR originates from…
This computational study introduces a theoretical framework for practical, electrochemical fuel generation displaying exponential product yields as functions of time. Exponential reaction scaling is simulated through an autocatalytic cycle…
The mixing of N2 with H2 leads to very different plasmas from pure N2 and H2 plasma discharges. Numerous issues are therefore raised involving the processes leading to ammonia (NH3) formation. The aim of this work is to better characterize…
Ga2O3 is being actively explored for high-power and high-temperature electronics, deep-ultraviolet optoelectronics, and other applications. Efficient n-type doping of Ga2O3 has been achieved, but p-type doping faces fundamental obstacles…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
The similarity renormalization group (SRG) has been successfully applied to soften interactions for ab initio nuclear calculations. In almost all practical applications in nuclear physics, an SRG generator with the kinetic energy operator…
Effective regulation of the morphology of transition metal spinel structures is crucial for creating efficient and stable bifunctional catalysts for electrocatalysis of water. In this work, micro-flower NiCo2O4 (F-NCO) assembled by…
Ferroelectric polarization switching in electrically controlled van der Waals multiferroic tunnel junctions (vdW-MFTJs) causes atomic migration, compromising device stability and fatigue resistance. Here we propose a fully magnetically…
The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…
Despite the immense potential of Dual Single-Atom Compounds (DSACs), the challenges in their synthesis process, including complexity, stability, purity, and scalability, remain primary concerns in current research. Here, we present a…
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
We present the evaluation of two different design configurations of a two-stage PrNi$_5$ continuous nuclear demagnetization refrigerator. Serial and parallel configurations of the two stages are considered, with emphasis on the attainable…
Photocatalytic nitrogen reduction is the promising way for ammonia production, the question now is that the search of highly active and low active catalysts. Based on the first-principles calculation, single boron atom is anchored on the…
Multi-nucleon transfer (MNT) reactions between two heavy ions offer an effective method of producing heavy, neutron-rich nuclei that cannot currently be accessed efficiently using traditional production techniques. These nuclei are…
Understanding fluid phase behavior in high pressure and high temperature conditions is crucial for developing high-fidelity simulations of chemically reacting flows in liquid-fueled combustion systems. The study of vapor-liquid equilibrium…