Xiaohang Lin

Shandong University | SDU · School of Material Science and Engineering

In order to investigate the structure of FeAl mesoscopic crystals segregating in liquid state alloys, we have determined their equilibrium structures (Wulff shape) based on the Wulff cluster model. For non-stoichiometric surface terminations, the chemical environment is taken into account through the chemical potential of the constituents. In this...

Pseudocapacitive materials with high-rate behavior of lithium-ion charge storage offer a pathway to narrow the kinetics gap with capacitive porous carbon cathode toward lithium-ion capacitors both with high energy and high power densities. However, most of pseudocapacitive materials are subject to their relatively high redox potential, thus resulti...

In some metal melts, like Pb and Al, viscosity as a function of temperature does not obey Arrhenius law in some temperature range, so called non-Arrhenius viscosity change. In this paper, the Wulff cluster model combined with phonon calculations is used to investigate the relation between the structural characteristic and the non-Arrhenius viscosit...

Electrokinetic identification of biomolecules is an effective analytical method where electric field drives nucleic acid, peptides, and other species transporting through a nanoscale channel and the time of flight (TOF)...

Group IIIA-VA metal sulfides (GMSs) have attracted an increasing attention because of their unique Na-storage mechanisms through combined conversion and alloying reactions, thus delivering large theoretical capacities and low working potentials. However, Na+ diffusion within GMSs anodes leads to severe volume change, generally representing a fundam...

To provide the basis for thermal conductivity regulation of vermicular graphite cast iron (VGI), a new theoretical method consisting of shape interpolation, unit cell model and numerical calculation was proposed. Considering the influence of the graphite anisotropy and interfacial contact thermal conductivity (ICTC), the effective thermal conductiv...

In this paper, the Wulff cluster model combined phonon calculation is used to investigate the relationship between the structure of metallic melts (Pb/Al) and the abnormal viscosity change. Although absolute value of the surface energy does not change significantly with temperature, the Wulff shape changed evidently. When temperature raise to 975K,...

In this work, by combining density functional theory calculations and Monte Carlo simulations with cluster expansion Hamiltonian methods, we investigate the surface aggregation of Pt atoms on the Pt/Ag(111) surface under vacuum conditions and in the presence of CO. The results show the decisive influence of CO-CO interactions and reveal the competi...

In this article, the behavior of various Pd ensembles on the PdAg(111) surfaces was systematically investigated for oxygen reduction reaction (ORR) intermediates using density functional theory (DFT) simulation. The Pd monomer on the PdAg(111) surface (with a Pd subsurface layer) has the best predicted performance, with a higher limiting potential...

（This article has been selected by PCCP Editors as the 2022 HOT PCCP article, and will shortly be made free to access until the end of July 2022 under https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00674j/unauth） In this paper, the Wulff cluster model which has been proved to successfully describe the melt structure of pure metals, homo...

Pseudocapacitive materials with high-rate behavior of lithium-ion charge storage offer a pathway to narrow the kinetics gap with capacitive porous carbon cathode toward lithium-ion capacitors both with high energy and high power densities. However, most of pseudocapacitive materials are subject to their relatively high redox potential and/or the mo...

The advantages of sodium metal, such as abundant resources, low cost, high capacity, and high working potential, make it a promising metal anode. Unfortunately, the hazardous dendrite growth of sodium metal is one of the major hindrances for the practical application of sodium metal batteries (SMBs). By applying multifunctional Mg(II)@Ti3C2 MXene a...

The structural, electronic and vibrational properties of a water layer on Ag(100) and Ag(511) have been studied by first principle calculations and ab initio molecular dynamics simulations. The most stable water structure on Ag(100) and Ag(511) surfaces have been obtained. The AIMD results show a rather high stability of water layer on stepped surf...

In this work, the surface structure of a PdAg alloy is investigated by cluster expansion (CE) combined Monte Carlo (MC) simulations. All systems with different component proportions show an obvious component segregation corresponding to the depth from the surface. A significant amount of Ag is observed on the first layer, and Pd is concentrated sig...

With the advantages of high theoretical‐specific capacity and lowest working potential, lithium metal anode is considered as the most promising anode for next‐generation batteries. Here, a scalable dealloying method is developed to prepare nano‐sized bismuth (Bi). It is found that the Bi‐modification can not only enhance the wettability of the comm...

In the present work, density functional theory (DFT) calculations were applied to confirm that the gold carbide previously experimentally synthesized was AuC film. A crucial finding is that these kinds of AuC films are self-folded on the graphite substrate, leading to the formation of a semi-nanotube structure, which significantly diminishes the er...

In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al80Ti20 alloys, containing intermetallic compounds. In our model, the most probable structure in metallic melts should have the shape determined by Wulff construction w...

To steadily produce high-quality vermicular graphite cast iron (VGI), it is essential to have a deep understanding of the growth mechanism of vermicular graphite. The morphology and microstructure of graphite in VGI were studied using various techniques, including both experimental and theoretical methods. An abnormal graphite structure with an ano...

Transition metal phosphides are emerging as promising anode materials of sodium ion batteries (SIBs) due to their high performance in terms of capacity and operational stability. Highly isolated CoP nanoparticles encapsulated in 3D hollow nitrogen-doped carbon networks (CoP/HNC composite) are designed via polymerization of poly-dopamine (PDA) on ZI...

Lithium metal is well-known as the most promising anode material for lithium batteries due to its high capacity and lowest working potential. However, the inevitable dendrite growth of lithium is the key issue that restricts the commercialization of the lithium metal batteries (LMBs). Here, a facile in-situ surface barium engineering method is prop...

In present work, the Wulff cluster model, which has been proved to be successful for pure metals and homogeneous alloys, has been extended to eutectic alloys (Ag-Cu and Al-Si). In our model, the shapes of the clusters in melts were determined by the interfacial energy calculated by density functional theory (DFT) of different facet families based o...

In the present work, a new liquid metal model (Wulff cluster model) which has been proved to describe the structures of pure metal melts has been extended to binary homogeneous alloy melts (Cu–Ni and Ag–Au). The shapes of the nano-particles are determined by surface energies of different families of crystal planes, calculated by density functional...

In the present work, a new model of the atomic cluster structure, which is determined by metal Wulff construction with the crystal structure inside, is proposed to describe the structures of metallic melts. The shapes of the structures are determined by surface energies of different crystal plane groups, calculated from density functional theory (D...

The geometric structures, electronic and mechanical properties of the high vacancy concentration intermetallic FeAl (experimental value: 3.3 at.% at 1451 K) were investigated by first-principles calculations based on density functional theory. The FeAl structures of different vacancy concentration with minimum energy were addressed, which shows tha...

Designing excellent electrode materials by establishing superb architectures provides a feasible way to boost electrochemical properties of supercapacitors (SCs). Herein, a self-supported bimetallic Ni-Fe phosphide (Ni-Fe-P) electrode with the newfangled and multidimensional construction was synthesized by a two-step process. This electrode consist...

Multi-step nucleation catalyzed by a Ni-Si master alloy in Al-Si liquids was investigated. Instead of enhancing heterogeneous nucleation, the master alloy triggers pre-nucleation clusters before initiating stable phase nucleation. The pre-nucleation clusters manifest themselves by a high number density of nano-sized silicon particles with rhombohed...

Cluster-assisted crystallization induced by Al-10Si-2Fe master alloy was investigated in Al-Si melts assisted with exogenous nucleation substrates. Al-Si-Fe master alloy can enhance nucleation immensely with the existence of AlP in high purity alloys and TiB2•AlP particles in commercial purity Al-Si alloys. TiB2 particles themselves in high purity...

One focus of nanoelectronics research is to exploit the physical limits in size and energy efficiency. Here, we demonstrate a device in the form of a fully metallic atomic-scale transistor based on a lead (Pb) single-atom quantum point contact. The atomic configuration of the point contact determines the conductance of the Pb atomic-scale transisto...

The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based on density functional theory. The electrolyte has been treated in a grand-canonical approach using the concept of the computational hydrogen electrode. After briefly reviewing the theory and illustrating it...

On the basis of perodic density functional theory (DFT) calculations, we have addressed the geometric structures and electronic properties of water layers on flat and stepped Pb surfaces. In contrast to late d-band metals, on Pb(111) the energy minimum structure does not correspond to an ice-like hexagonal arrangement at a coverage of 2/3, but rath...

A new phenomenon of structural reorganization is discovered and characterized for a gold-carbon system by in-situ atomic-resolution imaging at temperatures up to 1300 K. Here, a graphene sheet serves in three ways, as a quasi transparent substrate for aberration-corrected high-resolution transmission electron microscopy, as an in-situ heater, and a...

Motivated by recent experiments on electrochemically controlled Pb atomic-scale switches we have studied the self-diffusion of Pb on flat and stepped surfaces since diffusion processes play an important role in the growth of metal substrates. Kinetic modelling based on Monte-Carlo simulations using a model potential suggests that exchange processes...

The structure of water on metal electrodes is addressed based on first-principles calculations. Special emphasis is placed on the competition between water-metal and water-water interaction as the structure determining factors. Thus the question will be discussed whether water at metal surfaces is ice- or rather liquid-like. The proper description...

The geometric structure and electronic properties of flat and stepped gold–water interfaces have been addressed by periodic density functional theory (DFT) calculations. This work was motivated by a recent electron energy loss spectroscopy study [H. Ibach, Surf. Sci. 604 (2010) 377] indicating that the structure of a water layer on stepped Au(511)...

We performed first principles calculations to study magnetic properties of hydrogenated graphene and single-walled carbon nanotubes (SWNTs) with different hydrogen concentrations. The hydrogen adsorptions on graphene and SWNTs generate localized states and accordingly flat bands near the Fermi level, opening substantial gaps. The magnetic propertie...

We performed first-principles calculations on silica nanorings (NRs) designed via the assembly of two- (2MR), three- (3MR), four- (4MR), and six-membered rings (6MR) in a number of different ways. The stable configurations, energetics, and electronic structures of these NRs are presented. The most stable configurations were found to be size-depende...

The structural characters, energetics and electronic properties of zinc sulfide (ZnS) nanostructures, including (ZnS)n nanoclusters (n=2–48,60), single-walled (SW-) ZnS nanotubes (ZnSNTs) and double-walled (DW-) ZnSNT, were explored by performing first-principles calculations. We found that the formation energies of (ZnS)n bubble clusters are propo...

We performed first-principles calculations to study the energetics, geometric and electronic properties of zinc sulfide (ZnS) nanostructures. ZnS nanowires (ZnSNWs), nanotubes (ZnSNTs) and nanosheets (ZnSNSs) were considered. Both ZnSNWs and ZnSNTs modeled using hexagonal prisms with the atomic arrangement displaying the characters of wurtzite crys...

We performed spin-polarized density functional calculations to study the stable configurations, energetics and electronic structures of Co-doped single-walled silicon nanotubes (CoSi(2)NTs) with the stoichiometry of CoSi(2). We found that the incorporation of Co atoms into the wall of SiNTs not only effectively stabilizes the tubes but also tunes t...

The geometric and electronic structures of hydrogen-stabilized silicon nitride (H?SiN) nanosheets and nanotubes with the stoichiometry of HSiN were studied using first-principles calculations within density functional theory. The predicted H?SiN nanosheets present two-dimensional hexagonal characters, while the H?SiN nanotubes are built from rollin...

We investigate the stable configurations and electronic structures of silicon carbide nanotubes (SiCNTs) decorated by N and NHx (x = 1,2) groups by using first-principles calculations. We find that these groups can be chemically incorporated into the network of SiCNTs in different ways, accompanied with the formation of N–C and N–Si bonds. The adso...

We have studied the atomic and electronic structures of silver-filled (n,0) single-walled carbon nanotubes (Ag@SWCNTs) for n=6 , 7, 8, and 10 by using first-principles calculations. We find that silver atoms encapsulated in SWCNTs self-aggregate to form ultrathin nanowires, of which the atomic arrangement depends on the diameter of the SWCNTs as we...