We reformulate Rosenfeld’s fundamental-measure theory using the excess Helmholtz energy density from Boublik–Mansoori–Carnahan–Starling–Leland equation of state instead that scaled-particle theory. The new functional yields improved distributions, especially contact densities, inhomogeneous hard-sphere fluids as well more accurate direct and pair correlation functions homogeneous hard spheres including those highly asymmetric mixtures. This will provide an reference for further development a...

Sodium storage capacity, mobility, and volume change during sodiation on the surfaces of interlayer-expanded Ti3C2 MXenes are investigated using ab initio density functional theory. The theoretical results reveal that bare, F-, O-, OH-functionalized exhibit low barriers for sodium diffusion small changes lattice constant sodiation. In addition, enlarged interlayer distance enables stable multilayer adsorption bare O-functionalized therefore significantly enhances their capacities. Both...

The electronic and adsorption properties of graphene can be changed significantly through substitutional doping with nitrogen decoration vacancies. Here ab initio density functional theory a dispersion correction was used to investigate the stability, magnetic nine defects in graphene, including both results indicate that only pyridinic N2V2 defect shows ferromagnetic spin structure high moment stabilization energy. Not all nitrogen-doped improve capacity lithium-ion batteries. energies...

A new density functional theory is developed for inhomogeneous mixtures of polymeric fluids by combining Rosenfeld’s fundamental-measure excluded volume effects with Wertheim’s first-order thermodynamic perturbation chain connectivity. With no adjustable parameters, theoretical predictions are in excellent agreement Monte Carlo simulation data the distributions and adsorption isotherms hard-sphere chains near hard walls or slit-like pores. This applied to calculate force between two parallel...

A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in framework restricted primitive model where have uniform size and solvent represented by a dielectric continuum. The excess Helmholtz energy functional derived from modified fundamental measure for hard-sphere repulsion quadratic Taylor expansion electrostatic interactions. theoretical predictions are good agreement with results Monte Carlo simulations previous...

The fundamental-measure theory (FMT) of Rosenfeld for hard spheres is extended to inhomogeneous associating fluids on the basis Wertheim’s first-order thermodynamic perturbation (TPT1). excess intrinsic Helmholtz energy, which includes contributions from hard-sphere repulsion and intermolecular bonding, represented as a functional three weighted densities that are related geometry spherical particles. In absence association, this same original FMT, at bulk conditions it reduces TPT1....

It is known that low-dimensional carbon allotropes can be used as a new class of anode materials for lithium-ion batteries. However, the existing cannot meet increasing energy and power demand, thus there still need further development In present work, graphene allotrope, graphenylene, found to capable storing lithium with greater density energy. Ab initio functional theory calculations indicate unique dodecagonal holes in graphenylene enable ions diffuse both on through layers barriers no...

Strong physisorption of 9,10-anthraquinone and its derivatives on monolayer graphene or h-BN can achieve good cycling stability lithium-ion batteries.

Low contact barrier electrodes and various field-emitting devices require a tunable work function, graphene is dream material for these applications. In this work, the theoretical investigations on variation of function monolayer doped with different kinds atoms from groups IIA–VIA Periodic Table are reported. The geometry, density states, dipole moment, each heteroatom-doped calculated using ab initio functional theory dispersion correction. obtained formation energy graphenes in order: N <...

Silicene has recently shown high electrochemical performance with discharging product Li2O(s) and stability, avoiding byproducts for nonaqueous lithium–oxygen batteries. At the fundamental level, little was known about effect of defects existing in silicene surface various solvents on charging processes occurring Here, ab initio density functional theory is employed to explore mechanisms oxygen reduction (ORR) discharge reverse reactions pristine defective silicenes including single vacancy...

Electroactive organic compounds are a novel group of green cathode materials for rechargeable metal-ion batteries. However, the battery life is short because can be dissolved by nonaqueous electrolytes. Here comparative investigation phenanthraquinone (PQ), pyromellitic dianhydride (PMDA) and their derivatives, i.e., benzo[1,2-b:4,3-b′]difuran-4,5-dione (BDFD), benzo[1,2-b:4,3-b′]dithiophene-4,5-quinone (BDTQ), 3,8-phenanthroline-5,6-dione (PAD), dithioanhydride (PMDT), diimide (PMDI)...

Conversion of dinitrogen (N2) molecules into ammonia through electrochemical methods is a promising alternative to the traditional Haber–Bosch process. However, searching for an eligible electrocatalyst with high stability, low-onset potential, and superior selectivity still one most challenging attractive topics N2 reduction reaction (NRR). Here, by means first-principles calculations conductor-like screening model, four comprehensive criteria were proposed screen out NRR electrocatalysts...

Electrocatalytic conversion of nitrate (NO3–) into ammonia can not only eliminate harmful pollutant but also provide a green method for low-temperature synthesis. The electrochemical NO3– reduction reactions (NO3RRs) series transition-metal-doped hexagonal boron phosphide (h-BP) monolayers were comprehensively evaluated using density functional theory. V-doped h-BP monolayer was found to stand near the top volcano plot with limiting potential −0.22 V versus reversible hydrogen electrode,...

A Ru-doped Co 2 P monolayer is constructed to modulate the d-band center close value at volcano top and its limiting potential −0.38 V, exhibiting excellent activity as well selectivity.

Electrochemical dinitrogen (N2) reduction reaction (NRR) provides a green method for low-temperature ammonia (NH3) synthesis, but this process is still hampered by high overpotential and poor Faradaic efficiency. Based on density functional theory, the NRR catalytic performances of 29 transition metal atoms anchored ternary B3C2P3 monolayer (M/B3C2P3 SACs) were systematically evaluated to screen eligible electrocatalysts. Combining intrinsic physical properties atom its coordinated atoms, Ψ...

The development of stable and efficient electrode materials is imperative also indispensable for further commercialization sodium/potassium-ion batteries (SIBs/PIBs) new detrimental issues such as proton intercalation arise when utilizing aqueous electrolytes. Herein the electrochemical performance Cu4Se4 nanosheet was determined both organic SIBs PIBs. By means density functional theory calculation, Na+, K+ H+ intercalations onto sides were revealed. well maintains its metallic electronic...

Sodium- and potassium-ion batteries (SIBs PIBs) are promising for electrochemical energy storage conversion to complement lithium-ion owing their unique characteristics including elemental abundance of Na/K, no formation Al–Na/K intermetallic compounds, fast ion diffusion. However, SIBs PIBs still suffer from poor capacity unfavorable ion-intercalation thermodynamics kinetics. Herein, we identified the Na+, K+, H+ intercalation on Cu4S4 nanosheet using density functional theory (DFT) ab...