Water in confinement exhibits properties significantly different from bulk water due to frustration in the hydrogen-bond network induced by interactions with the substrate. Here, we combine infrared spectroscopy and many-body molecular dynamics simulations to probe the structure and dynamics of confined wa...
We then characterize the structure of water in the first layer contacting the surface, namely, a water adlayer. The hydrogen bond (HB) configuration of the water adlayer gradually changes from the single-donor (SD) to double-donor (DD) type (Fig. 2a,b) with an increase of the Wad, whic...
Each straight line represents a localized two-center two-electron bond. In the ammonia molecule, one pair of electrons on the nitrogen atom is not involved in directly bonding to the H atoms; this is termed a lone pair. Unfortunately these Lewis diagrams can say nothing about the shape of ...
The bifluoride ion (for which no proper Lewis structure can be written) can be regarded as a complex ion held together by the strongest hydrogen bond known: about 155 kJ mol–1. "As slow as molasses in the winter!" Multiple hydroxyl groups provide lots of opportunities for hydrogen bonding...
DFT calculations confirmed that alloy formation can shift down the d-band center and alter the adsorption strength of O-related intermediates, elucidating the relationship between the d-band center and bond strength. Apart from promoting the intrinsic activity of catalysts, increasing the number of ...
The possible action sites of PFRs were the phosphate bond in the nucleotide as well as the phosphodiester bond in the base stacking structure. When the initial concentration of ARGAmp was 41.43 mg/L, the removal efficiency of adsorption, ·OH and PFRs was 28.37%, 27.56%, and 8.26%, ...
They can be confined in the vacancy or transferred to adjacent Al3+ ions making possible a local Al–Rh or Al–Pt bond formation. It is now confirmed that oxygen vacancies can change the status of alumina from a perfect insulator to a conducting material [75]. Moreover, it was already ...
Effects of Salts, Acids, and Phenols on the Hydrogen-Bonding Structure of Water-Ethanol Mixtures. Hydrogen bond donors as well as acceptors seemed to cause the intimate (or tight) interaction between H2O and EtOH molecules even in alcoholic beverages... Nose,A.,Hojo,... - 《Journal of Physi...
While these studies provide a unique dataset to bench- mark our ability to represent and quantify structure, dynamics and reactivity in these complex systems via simulation, they cannot reveal the intimate details of molecular level reactivity. When in contact with minerals, the water response is ...
In the transition states TS and TS′, the hydrogen bond30 not only accelerates the addition process by enhancing the nucleophilic activity of benzenesulfinic acids, but also activates the C–OH bond and results in its elimination in a water manner. Compared with TS′, TS is favored with a ...