scholarly journals Facet-engineered TiO2 nanomaterials reveal the role of water-oxide interactions in surface protonic conduction

2021 ◽  
Author(s):  
Xiaolan Kang ◽  
Athanasios Chatzitakis ◽  
Thomas Aarholt ◽  
Xinwei Sun ◽  
Chiara Negri ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Protonic Conduction ◽  
Nanocrystalline Tio2 ◽  
Tio2 Nanomaterials

Water adsorption and surface protonic conduction have been investigated at 25 – 400 oC in wet (H2O and D2O) atmospheres on nanocrystalline TiO2 hydrothermally grown to a predominance of different...

Microscopic Insights into Water Adsorption in Carbon Nanopore – The Role of Acidic and Basic Functional Groups and their Configurations

2021 ◽  
Author(s):  
Lumeng Liu ◽  
Wenmao Zeng ◽  
Shiliang Johnathan Tan ◽  
Meng Liu ◽  
Duong Do
Keyword(s):  
Functional Groups ◽  
Porous Carbon ◽  
Water Adsorption ◽  
Water Clusters ◽  
Pivotal Role

Functional groups (FGs) in porous carbon play a pivotal role in water adsorption by nucleating water clusters followed by their coalescence, the process for which is the precursor for the...

Facilitating role of Pd for hydrogen, oxygen and water adsorption/desorption processes from bulk CeO2 and CeO2/γ-Al2O3

2019 ◽  
Vol 323 ◽  
pp. 141-147 ◽  
Author(s):  
Deniz Kaya ◽  
Dheerendra Singh ◽  
Serkan Kincal ◽  
Deniz Uner
Keyword(s):  
Water Adsorption ◽  
Adsorption Desorption

scholarly journals Adsorption of humic acid on mesoporous carbons prepared from poly- (ethylene terephthalate) templated with magnesium compounds

2012 ◽  
Vol 14 (4) ◽  
pp. 95-99 ◽  
Author(s):  
Justyna Karolczyk ◽  
Sylwia Mozia ◽  
Antoni W. Morawski ◽  
Jacek Przepiórski
Keyword(s):  
Humic Acid ◽  
Water Adsorption ◽  
Ethylene Terephthalate ◽  
Porous Carbons ◽  
Preparation Conditions ◽  
Poly Ethylene Terephthalate ◽  
Magnesium Compounds ◽  
Textural Parameters ◽  
Poly Ethylene

Abstract Porous carbons obtained from poly(ethylene terephtalate) contained in a mixture with either MgCO3 or Mg(OH)2 were examined as adsorbents for removal of humic acid from water. Adsorption of the model contaminants is discussed in relation to the textural parameters of the obtained carbon materials. Pore structure parameters of the carbonaceous materials were strongly influenced by preparation conditions including temperature and relative amounts of the inorganics used during preparations as template. Porous carbons prepared revealed a potential to purify water from the model contaminant of high molecular weight. The results presented confirmed a key role of mesoporosity in the adsorption of humic acid. Fluorescence spectroscopy was confirmed to be an useful method to evaluate concentration of humic acid in water.

Clustering of water molecules on model soot particles: an ab initio study

2005 ◽  
Vol 1 (4) ◽  
pp. 277-287 ◽  
Author(s):  
B. Collignon ◽  
P.N.M. Hoang ◽  
S. Picaud ◽  
J.C. Rayez
Keyword(s):  
Water Adsorption ◽  
Water Molecules ◽  
Quantum Calculations ◽  
Soot Particles ◽  
Small Water ◽  
Graphite Crystallite ◽  
The Face ◽  
Oniom Approach ◽  
Face Side

Clustering of water molecules on model soot particles is studied by means of quantum calculations based on the ONIOM approach. The soot particles are modeled by anchoring OH or COOH groups on the face side or on the edges of a graphite crystallite of nanometer size. The quantum calculations aim at characterizing the adsorption properties (structure and adsorption energy) of small water aggregates containing up to 5 water molecules, in order to better understand at a molecular level the role of these OH and COOH groups on the behavior with respect to water adsorption of graphite surface modelling soot emitted by aircraft.

scholarly journals The role of van der Waals forces in water adsorption on metals

2013 ◽  
Vol 138 (2) ◽  
pp. 024708 ◽  
Author(s):  
Javier Carrasco ◽  
Jiří Klimeš ◽  
Angelos Michaelides
Keyword(s):  
Water Adsorption ◽  
Van Der Waals ◽  
Van Der Waals Forces

Role of water adsorption and salt content in atmospheric corrosion products of steel

1997 ◽  
Vol 39 (4) ◽  
pp. 815-820 ◽  
Author(s):  
F. Corvo ◽  
A.R. Mendoza ◽  
M. Autie ◽  
N. Betancourt
Keyword(s):  
Atmospheric Corrosion ◽  
Water Adsorption ◽  
Salt Content ◽  
Corrosion Products

Synthesis of hydrophilic carbon black; role of hydrophilicity in maintaining the hydration level and protonic conduction

RSC Advances ◽  
2013 ◽  
Vol 3 (12) ◽  
pp. 3917 ◽  
Author(s):  
Vikrant Sahu ◽  
Shashank Shekhar ◽  
Preety Ahuja ◽  
Govind Gupta ◽  
Sushil Kumar Singh ◽  
...  
Keyword(s):  
Carbon Black ◽  
Protonic Conduction ◽  
Hydration Level

scholarly journals Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study

Minerals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 665
Author(s):  
Chongchong Qi ◽  
Qiusong Chen ◽  
Andy Fourie
Keyword(s):  
Water Molecule ◽  
Density Functional ◽  
Water Adsorption ◽  
Dissociative Adsorption ◽  
Mg Doping ◽  
Calcium Silicates ◽  
Single Water Molecule ◽  
The Impact ◽  
Mg Doped

Calcium silicates are the most predominant phases in ordinary Portland cement, inside which magnesium is one of the momentous impurities. In this work, using the first-principles density functional theory (DFT), the impurity formation energy (Efor) of Mg substituting Ca was calculated. The adsorption energy (Ead) and configuration of the single water molecule over Mg-doped β-dicalcium silicate (β-C2S) and M3-tricalcium silicate (M3-C3S) surfaces were investigated. The obtained Mg-doped results were compared with the pristine results to reveal the impact of Mg doping. The results show that the Efor was positive for all but one of the calcium silicates surfaces (ranged from −0.02 eV to 1.58 eV), indicating the Mg substituting for Ca was not energetically favorable. The Ead of a water molecule on Mg-doped β-C2S surfaces ranged from –0.598 eV to −1.249 eV with the molecular adsorption being the energetically favorable form. In contrast, the Ead on M3-C3S surfaces ranged from −0.699 eV to −4.008 eV and the more energetically favorable adsorption on M3-C3S surfaces was dissociative adsorption. The influence of Mg doping was important since it affected the reactivity of surface Ca/Mg sites, the Ead of the single water adsorption, as well as the adsorption configuration compared with the water adsorption on pristine surfaces.

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