Recently, experimental and theoretical studies on the water system are very active and noticeable. A transferable intermolecular potential seven points approach including fluctuation charges and flexible body (ABEEM-7P) based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM), and its application to small water clusters are explored and tested in this paper. The consistent combination of ABEEM and molecular mechanics (MM) is to take the ABEEM charges of atoms, bonds, and lone-pair electrons into the intermolecular electrostatic interaction term in molecular mechanics. To examine the charge transfer we have used two models coming from the charge constraint types: one is a charge neutrality constraint on whole water system and the other is on each water molecule. Compared with previous water force fields, the ABEEM-7P model has two characters: (1) the ABEEM-7P model not only presents the electrostatic interaction of atoms, bonds and lone-pair electrons and their changing in respond to different ambient environment but also introduces "the hydrogen bond interaction region" in which a new parameter k(lp,H)(R(lp,H)) is used to describe the electrostatic interaction of the lone-pair electron and the hydrogen atom which can form the hydrogen bond; (2) nonrigid but flexible water body permitting the vibration of the bond length and angle is allowed due to the combination of ABEEM and molecular mechanics, and for van der Waals interaction the ABEEM-7P model takes an all atom-atom interaction, i.e., oxygen-oxygen, hydrogen-hydrogen, oxygen-hydrogen interaction into account. The ABEEM-7P model based on ABEEM/MM gives quite accurate predictions for gas-phase state properties of the small water clusters (H(2)O)(n) (n=2-6), such as optimized geometries, monomer dipole moments, vibrational frequencies, and cluster interaction energies. Due to its explicit description of charges and the hydrogen bond, the ABEEM-7P model will be applied to discuss properties of liquid water, ice, aqueous solutions, and biological systems.

The ABEEM-7P model, which is a transferable, intermolecular-potential seven-points approach including fluctuating charges and flexible body, is based on the combination of the atom-bond electronegativity equalization (ABEEM) and molecular mechanics (MM). This model has been successfully explored in regard to the properties of gas-phase small water clusters in reasonable agreement with available experiments and other water models. This model is further tested by comparing the calculated energetic, structural, and dynamic properties of liquid water over a range of temperatures (260−348 K) with available experimental results and those from other water models. Molecular dynamics simulations of liquid water with ABEEM-7P were performed using the Tinker MM program. All simulations were conducted in the microcanonical NVE ensemble or canonical NVT ensemble, using 216 water molecules in a cubic simulation cell furnished with periodic boundary and minimum image conditions, and the density of the solvent was set to the experimental value for the temperature of interest. The ABEEM-7P potential gives a reasonable experimental reproduction of the intramolecular O−H bond length and H−O−H bond angle in the liquid at room temperature. The ABEEM-7P model presents the quantitative charges of O atoms, H atoms, O−H bonds, and lone-pair electrons per monomer water in the liquid and their changing in response to different ambient environment from 260 K to 348 K. Especially, ABEEM-7P applies the parameter k lp ,H(R lp ,H) to explicitly describe short-range interaction of the hydrogen bond in the hydrogen-bond interaction region. The computed ABEEM-7P properties of the liquid-phase water at room temperature, such as average dipole moment, static dielectric constant, heats of vaporization, radial distribution function, and diffusion constant, are fairly consistent with the available experimental results. The ABEEM-7P model also performs well for the temperature dependence of liquid properties:  the static dielectric constant and the heats of vaporization by ABEEM-7P decrease as the temperature increases, in good agreement with the experimental values.

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Two-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔGH) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.

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