A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

Abstract

Electronegativity (χ) is an old yet valuable concept having multidisciplinary applications. To advance the understanding of this concept, an electronegativity model has been proposed based on polarizability within the context of Floating Spherical Gaussian Orbital (FSGO) approach. The model provides atomic electronegativity scale for 120 elements. The calculated electronegativity presents marked periodicity and relates well with other electronegativity scales. Further, Electronegativity Equalization Principle is validated by the computed electronegativity data. The proposed scale has also been successfully applied to compute Fermi energy for some metal oxides. In accordance with the literature, this is the first FSGO-polarizability based model of electronegativity.

An FSGO based Electronegativity Scale invoking the Electrophilicity Index

“…The harmonic Oscillator method for bound electrons has been studied through a Floating Spherical Gaussian Orbital description of the molecule where the orbital and total mean excitation energies of certain molecules were calculated. [23] Tandon et al [8] recently proposed a novel model based on the Floating Spherical Gaussian Orbital model to calculate atomic electronegativity based on polarizability. The group has further worked on similar lines using atomic hardness data.…”

“…Several scales have been built for EN with different modifications. [6][7][8][9] In 1978, Parr et al explained that electronegativity is the negative of chemical potential. [10] Recently, an approach to understanding a close qualitative relationship between the concept of electrophilicity and Pauling's and Mulliken's electronegativity has also been described within the context of density functional theory.…”

“…It is a well‐known indisputable truth in chemistry that different electronegativity values for an atom may be obtained depending on its valence state. Several scales have been built for EN with different modifications [6–9] . In 1978, Parr et al.…”

Balance between Activity and Stability of Single Metal and Intermetallic Compounds for Electrocatalytic Hydrogen Evolution Reaction

“…As shown in Figure a, the −COHP curve of the Re–Re bond for ZrRe 2 is in the antibonding state at E F , which is different from that of the Re metal (Figure b), while the antibonding character of the Ru–Ru bond around E F for ZrRu 2 is even more profound. As mentioned earlier, this may be attributed to the low electronegativity of Zr (χ = 1.33), which transfers electron density to Ru (χ = 2.20) and Re (χ = 1.90) to occupy a more antibonding state when these elements combine as compounds. − As to the case of ZrRe 1.75 Ru 0.25 , replacing a minor portion of Re with Ru slightly populates the antibonding state of M–M bonds at E F (M = Ru/Re; purple line in Figure c) while it will not change the electronic structure dramatically (similar to ZrRe 2 ). Overall, the antibonding population of M–M bonds at E F follows the order of ZrRu 2 > ZrRe 1.75 Ru 0.25 > ZrRe 2 .…”

“…This way, it may display high HER activity while maintaining stability during long-term operation. In order to further boost HER efficiency, Zr metal with low electronegativity (χ = 1.33, Pauling scale) and high corrosion resistance to acid or alkaline electrolytes was also incorporated in the system. − Zr belongs to the early transition metals, and bonding between Zr and Ru/Re atoms will be in a bonding state that can strengthen phase stability. In addition, based on our previous work, alloying Zr and Re in the system can demonstrate similar HER activity in both acidic and alkaline electrolytes because the OH poison effect and the change of Δ G H with neighbored OH are not profound .…”