(a) Screening results of TM@GY for the NRR based on free energy changes first and last hydrogenation steps (Δ<italic>G</italic>(*N₂ → *N₂H) Δ<italic>G</italic>(*NH₂ *NH₃)), respectively. (b) The energies H N₂ adsorption all TM@GY.

The energetics and kinetics regarding helium (He) cluster growth in bcc tungsten (W) are unveiled using combined techniques of molecular statics dynamics. principal mechanisms accounting for the decrease system potential energy identified to be trap mutation, → transformation, loop punching, coalescence between 1/2[1 1-1] 1/2[1-1-1] loops, capturing. kinetic barriers associated with these key atomistic events estimated. This work provides new insights into complex yet intriguing evolution...

This study employs first-principles methods to investigate the ORR catalytic activity of As-doped and AsN co-doped graphene. As atoms, as active sites, exhibit excellent activity. Due strong interaction between N, stability As-N substrate is enhanced. In particular, As-N4 graphene not only demonstrates best thermodynamic kinetic stability, but also has an overpotential 0.53 V. We propose a method predict Gibbs free energy change system by calculating adsorption energies adsorbates. approach...

We have performed a molecular dynamics study on the growth of helium (He) clusters in subsurface tungsten (W) (1 0 0) at 300 K, focusing role cluster depth. Irregular 'stick-slip' behavior exhibited during evolution He is identified, which due to combined effects continuous and loop punching induced pressure relief. demonstrate that grows via trap-mutation mechanisms. Initially, self-interstitial atom SIA are almost always attached cluster; while they instantly emitted surface once critical...

The interaction of 1/2 〈1 1 1〉 screw dislocation and point defects, including vacancy self-interstitial atom (SIA), was investigated by molecular dynamics (MD) simulations. Molecular statics (MS) are used to analyze the factors affecting binding energy defects around dislocation. results show that core have highest energy. In addition, we use elasticity theory find is interrelated strain distribution residual stress defects. Furthermore, nudged elastic band (NEB) calculations been applied...

Abstract The interaction of hydrogen and helium atoms with 1/2 〈111〉 interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. binding energies around are calculated statics method. results show that the outer region attractive to two inner repulsive. Notably, maximum located core loop. We have also studied influence factors between atoms: free volume, lattice distortion degree, radius shape large volume benefits retention atoms, especially for helium. less...

Water adsorption on graphene edges was studied by field emission (FE) experiments and first principles simulation. By analyzing the FE current change with temperature, it concluded that intrinsic of a edge is consistent Fowler-Nordheim (FN) theory. The noise IV non-linearity FN curves at room-temperature can be interpreted effects. speculated as most responsible gas specie. We have calculated work function VASP. results show water will lower edge, while increasing surface.

For analyzing the composite right/left-handed (CRLH) transmission line (TL) problems, an efficient unconditionally stable (US) finite-difference time-domain method is proposed in letter. First, based on Kirchhoff's voltage law and current law, CRLH TL equations are derived rewritten matrix form. Then, by adopting Crank-Nicolson time split technique, carrying out some transformations to achieve equivalent formulation, US scheme for implementation of can be obtained. Two numerical examples...

Abstract We systematically investigated the stable configurations and catalytic activity in Oxygen Reduction Reaction (ORR) of graphene co‐doped with boron nitrogen (B‐N) using first‐principles methods. Compared to single B/N doping, co‐doping BN is energetically favored. found that intermediate species ORR process adsorb on atoms, which act as sites. The presence neighboring atoms around plays a crucial role modulating boron. For same adsorption configuration, energy adsorbate increases...

This study systematically investigated the stable configurations and oxygen reduction reaction (ORR) catalytic activity of PN co-doped graphene using first-principles methods. We found that substrates are generally highly stable. The adsorption energy adsorbates is linearly positively correlated with number electrons obtained from substrate. P atoms serve as sites, co-doping N significantly enhances energies intermediate species in ORR process, facilitating direct dissociation O2 O2H....

We investigate the effects of niobium (Nb) on helium (He) dissolution and diffusion behaviors in tungsten (W) using a first-principles method. The results show that Nb can effectively reduce solution energy He bulk W, which is because charge density redistribution. This leads to strong attraction between thus serve as trapping centre W. 0.37 eV at most stable site surrounding atom. It demonstrated barrier towards will decrease with decreasing He-Nb distance. suggests kinetic process trapped...

X-ray diffraction techniques have been used to determine the structures of Tl−Cl, Tl−I, and Pb−Br compounds adsorbed on Au(111) in acid solution. As previous case Tl−Br, several well-defined mixed adlayer phases with stoichiometries 1:1, 1:2, 1:3 found over a wide potential region. Sufficient data gathered explore general structural trends among electrochemically prepared two-dimensional (2D) binary ionic compounds. The observed phase behavior is rationalized by symmetry electrostatic...

The structural and electronic properties, such as adsorption energy, magnetic property, charge-transferring process of Nin (n = 1–6) clusters interacting with pristine, strained defective graphene were investigated by using the density functional theory calculations Perdew–Burke–Ernzerhof exchange-correlation energy functional. By introducing strain defects, stability cluster-graphene system was improved significantly. moments increased monotonically for on pristine while exhibited an...

The configuration, slipping and rotation of self-interstitial atoms cluster along <111> crystal orientation with different sizes in a tungsten are investigated systematically molecular dynamics. It is found that (I) the SIA clusters high symmetry always favoured; (II) can undergo one-dimensional fast migration direction, their barriers no more than 0.07 eV, which expected due to strong interaction clusters; (III) energy rather they basically positively correlated size cluster. For example,...

BaMnF$_4$ microsheets have been prepared by hydrothermal method. Strong room-temperature blue-violet photoluminescence has observed (absolute luminescence quantum yield 67%), with two peaks located at 385 nm and 410 nm, respectively. More interestingly, photon self-absorption phenomenon observed, leading to unusual abrupt drop of intensity wavelength 400 nm. To understand the underlying mechanism such emitting, electronic structure studied first principles calculations. The are attributed...

The stable configuration and shape of a helium cluster in tungsten are investigated with the molecular dynamics method. It is found that tends to form near-spherical polyhedron. At high temperature, Hen for n 100 has enough time evolve into spherical structure even after coalescing between two clusters, while large could retain rod-like or other long time. formation mechanism fuzz on surfaces still unclear. Whether clusters reasonable simulations may have significant effect fuzz. Our results...