<i>Ab initio</i> molecular dynamics simulations on the adsorption of 1-hydroxyethane-1,1-diphosphonic acid on the iron (100) surface-Reference-Cited by-同舟云学术

Ab initio molecular dynamics simulations on the adsorption of 1-hydroxyethane-1,1-diphosphonic acid on the iron (100) surface

Published:2022 Issue:24 Volume:46 Page:11797-11803
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Zhao Xiaoyang¹,Liu Bin²,Li Jianhua¹,Nan Junmin³^ORCID

Affiliation:

1. School of Geomatic and Environmental Engineering, Henan Polytechnic Institute, Nanyang 473000, P. R. China

2. School of Electronic and Information Engineering, Henan Polytechnic Institute, Nanyang 473000, P. R. China

3. School of Chemistry, South China Normal University, Guangzhou 510006, P. R. China

Abstract

Through IRI, Bader charges and ELF analysis, an electrostatic interaction network exists between HEDP and the iron (100) surface, which is responsible for the stability of the adsorption state.

Funder

Science and Technology Department of Henan Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/NJ/D2NJ00668E

Reference55 articles.

1. The cost of corrosion in China

2. Effect of pH and scale inhibitor concentration on phosphonate–carbonate interaction

3. Environmental chemistry of phosphonates

4. Inhibition by Zinc and 1-Hydroxyethane-1,1-Diphosphonic Acid of the Corrosion of Mild Steel

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