Oxalic Acid Adsorption on Rutile: Molecular Dynamics and ab Initio Calculations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F19%3A43899382" target="_blank" >RIV/60076658:12310/19:43899382 - isvavai.cz</a>

Alternative codes found

RIV/00216305:26310/19:PU136195

Result on the web

<a href="https://pubs.acs.org/doi/10.1021/acs.langmuir.8b03984" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.langmuir.8b03984</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.langmuir.8b03984" target="_blank" >10.1021/acs.langmuir.8b03984</a>

Result language

angličtina

Original language name

Oxalic Acid Adsorption on Rutile: Molecular Dynamics and ab Initio Calculations

Original language description

Detailed analysis of the adsorption of oxalic acid ions, that is, oxalate and hydrogenoxalate, on the rutile (110) surface was carried out using molecular dynamics augmented by free energy calculations and supported by ab initio calculations. The predicted adsorption on perfect nonhydroxylated and hydroxylated surfaces with surface charge density from neutral to +0.208 C/m(2) corresponding to pH values of about 6 and 3.7, respectively, agrees with experimental adsorption data and charge-distribution multisite ion complexation model predictions obtained using the most favorable surface complexes identified in our simulations. We found that outer-sphere complexes are the most favorable, owing to strong hydrogen binding of oxalic acid ions with surface hydroxyls and physisorbed water. The monodentate complex, the most stable among inner-sphere complexes, was about 15 kJ/mol higher in energy, but separated by a large energy barrier. Other inner-sphere complexes, including some previously suggested in the literature as likely adsorption structures such as bidentate and chelate complexes, were found to be unstable both by classical and by ab initio modeling. Both the surfaces and (hydrogen)oxalate ions were modeled using charges scaled to 75% of the nominal values in accord with the electronic continuum theory and our earlier parameterization of (hydrogen)oxalate ions, which showed that nominal charges exaggerate ion-water interactions.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Langmuir

ISSN

0743-7463

e-ISSN

—

Volume of the periodical

35

Issue of the periodical within the volume

24

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

7617-7630

UT code for WoS article

000472682600003

EID of the result in the Scopus database

2-s2.0-85067473454