Next Article in Journal
Effect of Controlled Cooling on Microstructure and Tensile Properties of Low C Nb-Ti-Containing HSLA Steel for Construction
Previous Article in Journal
Properties of Resistance Spot-Welded TWIP Steels
Article Menu
Issue 1 (January) cover image

Export Article

Open AccessArticle
Metals 2017, 7(1), 21; doi:10.3390/met7010021

Study of Adsorption of Hydrogen on Al, Cu, Mg, Ti Surfaces in Al Alloy Melt via First Principles Calculation

1,2,* , 1,2,3,* , 1,2,3
and
1,2
1
Research Institute of Light Alloy, Central South University, Changsha 410083, China
2
Nouferrous Metal Oriented Advanced Structural Materials and Manufacturing Cooperative Innovation Center, Central South University, Changsha 410083, China
3
College of Mechanical and Electrical Engineering, Central South University, Changsha 410083, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Hugo F. Lopez
Received: 4 November 2016 / Revised: 3 December 2016 / Accepted: 13 December 2016 / Published: 11 January 2017
View Full-Text   |   Download PDF [919 KB, uploaded 11 January 2017]   |  

Abstract

Adsorption of hydrogen on Al(111), Cu(111), Mg(0001), and Ti(0001) surfaces have been investigated by means of first principles calculation. The calculation of surface energy indicates that Mg(0001) is the most stable surface, while Ti(0001) is the most unstable surface among all the four calculated surfaces. The obtained adsorption energy shows that the interaction between Al and H atoms should be energetically unfavorable, and the adsorption of hydrogen on Mg(0001) surface was found to be energetically preferred. Besides, the stability of hydrogen adsorption on studied surfaces increased in the order of Al(111), Ti(0001), Cu(111), Mg(0001). Calculation results also reveal that hydrogen adsorption on fcc and hcp sites are energetically stable compared with top and bridge sites for Ti(0001), Cu(111), and Mg(0001), while hydrogen adsorbing at the top site of Al(111) is the most unstable state compared with other sites. The calculated results agreed well with results from experiments and values in other calculations. View Full-Text
Keywords: surface energy; hydrogen adsorption; stability; first principles calculation surface energy; hydrogen adsorption; stability; first principles calculation
Figures

Figure 1

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).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Liu, Y.; Huang, Y.; Xiao, Z.; Reng, X. Study of Adsorption of Hydrogen on Al, Cu, Mg, Ti Surfaces in Al Alloy Melt via First Principles Calculation. Metals 2017, 7, 21.

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]
Metals EISSN 2075-4701 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top