The meaning of HYDROGEN BOND is an electrostatic attraction between a hydrogen atom in one polar molecule (as of water) and a small electronegative atom (as of oxygen, nitrogen, or fluorine) in usually another molecule of the same or a different polar su
The V atom adsorbing the water molecule is defined as V-1, the V-2 corresponds to the one with the largest positive partial charge, while V-3 is at the minima. c The O-binding energies (EO–binding, green dots) of O to Vn+, and the zero-point-vibration corrected total energies of...
The two-center integrals are very tedious to calculate, here I only show the mathematical expression, leaving coding expression using only distance between the two nucleus \vert \boldsymbol{R}_{A} - \boldsymbol{R}_{B}\vert as an exercise to readers. \begin{aligned} Q_{p,A;q,B;r,C...
Liquid ammonia is seen as a interesting carrier for hydrogen due to its unique advantages over other liquid fuels, i.e. well-established infrastructure, production of inherently COx-free hydrogen1. Recently, renewed interest in this catalytic process has increased by the growing requ...
condition. Here, H-atom addition energy (HAE) was calculated via density functional theory (DFT) for these three candidates and used to assess their ability to carry a H atom. These HAE values were defined as the energy change for the addition of a H atom to a molecule (M) in gas ...
As the first element in the Periodic Table, hydrogen holds a special place in chemistry. When incorporated as a component of solid-state matter, the unique features of hydrogen are particularly striking. Its light mass is comparable to the effective electron mass of some heavy-Fermion solids; do...
The most general approach is to treat the hydrogen molecule as a four-body system, where the starting point is the solution of the Schrodinger equation in which electrons and atomic nuclei are treated similarly. Such a direct nonadiabatic (DNA) approach, see Section 2.3, accounts strictly for ...
Several small molecule species formally known primarily as toxic gases have, over the past 20 years, been shown to be endogenously generated signaling molecules. The biological signaling associated with the small molecules NO, CO, HS (and the nonendogenously generated O), and their derived species...
However, the molecular structure of hydrous ethanol was built based on hydrogen bonds principle and solubility theory of polar molecule. Each water molecule binds four molecules of water (Figure 3(a)) [18]. Also, each ethanol molecule binds two other nearby molecules as in Figure 3(b) [19]...
ARTICLE Received 9 Sep 2016 | Accepted 19 Jan 2017 | Published 10 Mar 2017 DOI: 10.1038/ncomms14723 OPEN A molecule-like PtAu24(SC6H13)18 nanocluster as an electrocatalyst for hydrogen production Kyuju Kwak1,*, Woojun Choi1,*, Qing Tang2, Minseok Kim1, Yongjin Lee1, De-en Jiang2 ...