Fish Consumption and Multiple Health Outcomes: An Umbrella Review of Meta-Analyses of Observational and Clinical Studies

H, Zhao; Wang, M; Zhong, Lina; Peng, Xiaojuan; Chen, J; Z, Yu; Liu, Xiaoyu; Chen, Y; Shi, Yuankai; Y, Li; Tang, Shaohui

doi:10.47690/wjghe.2021.3602

Cited by 1 publication

(1 citation statement)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[38] Muller et al showed that it is enough to replace Mg atoms of the surface with Ca ones to promote water dissociation on MgO, [41] and interestingly water partially dissociates on CaO (001) when 1D water chains are obtained. [42] Water dissociation becomes extremely favorable on BaO (001) reaching about 75 % when considering an adsorbed water monolayer. [43] Also, seminal works deeply investigated the MgO/water interface by considering thicker water models.…”

Section: Introductionmentioning

confidence: 99%

Hydration of MgO, CaO, SrO, and BaO (001) Surfaces from First Principles

Maleki,

Inico,

Di Liberto

2024

ChemistrySelect

View full text Add to dashboard Cite

In this work we present a computational study of alkaline earth oxides (001) surfaces interfaced with water by means of density functional theory (DFT) in conjunction with ab initio molecular dynamics (AIMD) calculations. We studied the nature of MgO, CaO, SrO, and BaO (001) surfaces in contact with water. Results show that water dissociation is promoted as the alkaline earth metal becomes heavier. Similarly, the coordination number of the cation atoms with water molecules follows the same trend, indicating a more favorable interaction. The combined analysis of rumpling and pair distribution functions allows to provide a correspondence between reactivity of atoms on the surface and capability to coordinate water molecules. Except for MgO, the remaining surfaces display strong structural changes upon hydration, a relevant message when modelling hydrated surfaces. We also investigated the effect of the water thickness by adsorbing a water monolayer and bilayer to the surface. The findings of the study and the adopted approach could be of help for future studies of more complex systems or to provide fundamental rationalizations.

show abstract

Section: Introductionmentioning

confidence: 99%