Next Article in Journal
Washability and Distribution Behaviors of Trace Elements of a High-Sulfur Coal, SW Guizhou, China
Next Article in Special Issue
Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube
Previous Article in Journal
Evaluation of Sulfonate-Based Collectors with Different Hydrophobic Tails for Flotation of Fluorite
Previous Article in Special Issue
New Insights into the Adsorption of Oleate on Cassiterite: A DFT Study
Article Menu
Issue 2 (February) cover image

Export Article

Open AccessArticle
Minerals 2018, 8(2), 58; https://doi.org/10.3390/min8020058

Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study

1,2,3
,
2,3,4,* , 2,3,4
,
2,3,4
and
2,3,4
1
College of Resources and Environmental Engineering, Guizhou University, Guiyang 550025, China
2
College of Mining, Guizhou University, Guiyang 550025, China
3
National & Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang 550025, China
4
Guizhou Key Laboratory of Comprehensive Utilization of Non-Metallic Mineral Resources, Guiyang 550025, China
*
Author to whom correspondence should be addressed.
Received: 6 December 2017 / Revised: 4 February 2018 / Accepted: 5 February 2018 / Published: 9 February 2018
(This article belongs to the Special Issue Molecular Simulation of Mineral-Solution Interfaces)
View Full-Text   |   Download PDF [8258 KB, uploaded 22 February 2018]   |  

Abstract

Structural and electronic properties of Si termination, O-middle termination, and O-rich terminations of a quartz (001) surface as well as water molecule adsorption on it were simulated by means of density functional theory (DFT). Calculated results show that the O-middle termination exposing a single oxygen atom on the surface is the most stable model of quartz (001) surface, with the lowest surface energy at 1.969 J·m−2, followed by the O-rich termination and Si termination at 2.892 J·m−2 and 2.896 J·m−2, respectively. The surface properties of different terminations mainly depend on the surface-exposed silicon and oxygen atoms, as almost all the contributions to the Fermi level (EF) in density of states (DOS) are offered by the surface-exposed atoms, especially the O2p state. In the molecular adsorption model, H2O prefers to adsorb on the surface Si and O atoms, mainly via O1–H1 bond at 1.259 Å and Si1–Ow at 1.970 Å by Van der Waals force and weak hydrogen bond with an adsorption energy of −57.89 kJ·mol−1. In the dissociative adsorption model, the O-middle termination is hydroxylated after adsorption, generating two new Si–OH silanol groups on the surface and forming the OwH2···O4 hydrogen bond at a length of 2.690 Å, along with a large adsorption energy of −99.37 kJ·mol−1. These variations in the presence of H2O may have a great influence on the subsequent interfacial reactions on the quartz surface. View Full-Text
Keywords: electronic properties; quartz; water molecule adsorption; density functional theory electronic properties; quartz; water molecule adsorption; density functional theory
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Wang, X.; Zhang, Q.; Li, X.; Ye, J.; Li, L. Structural and Electronic Properties of Different Terminations for Quartz (001) Surfaces as Well as Water Molecule Adsorption on It: A First-Principles Study. Minerals 2018, 8, 58.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Minerals EISSN 2075-163X Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top