Density functional theory : study of the chlorine adsorption on the Fe (110)‎ surface

Other Title(s)

دراسة تفاعل الكلور على سطح الحديد (110)‎ باستخدام نظرية Density Functional Theory

Dissertant

Abu Khammash, Huda Abd al-Rahim Awdah

Thesis advisor

al-Sarayirah, Shirin Abd al-Qadir
al-Mayitah, Amal Farhan

Comitee Members

al-Tarawinah, Muadh Ahmad
al-Sharif, Abd al-Latif Mahmud
al-Nawafilah, Khalid Isa

University

Mutah University

Faculty

Faculty of Science

Department

Department of physics

University Country

Jordan

Degree

Master

Degree Date

2017

English Abstract

In this work we employ the density functional theory (DFT) to characterize Cl adsorption on the Fe (110) surface to establish a relation between the value of binding energy and the effect of varying temperature and partial pressure of Chlorine.

The approach of ab initio atomistic thermodynamics Hohenberg Kohn theorem is applied to generate fixed T-P phase diagram for all possible configurations.

To model the structure in the current study, all the electrons will be considered using spin up and down.

The surface will be performed using a slab with 6- layers; the four topmost layers allow relaxing while fixing the bottom two layers at their bulk position.

In the DFT method the slab will be periodic where it will repeat itself in the three dimensions.

A vacuum will be added avoid interaction with the added molecule on the surface of iron only in the z- direction.

Main Subjects

Physics

No. of Pages

42

Table of Contents

• APA
• MLA
• AMA

Language

English

Data Type

Arab Theses

Record ID

BIM-780412