REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY

ABSTRACT: Information about transition metal reaction is important to understand the catalytic processes. From this study, it can be concluded that chromium atom and dimer could react with F2, H2, dan O2. CrH2 and Cr2H2 have lower...

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Main Author:	Wijaya (NIM 10500017), Berlin
Format:	Final Project
Language:	Indonesia
Online Access:	https://digilib.itb.ac.id/gdl/view/5846
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Institution:	Institut Teknologi Bandung
Language:	Indonesia

id	id-itb.:5846
spelling	id-itb.:58462017-09-27T11:42:32ZREACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY Wijaya (NIM 10500017), Berlin Indonesia Final Project INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/5846 ABSTRACT: <br /> <br /> <br /> <br /> <br /> Information about transition metal reaction is important to understand the catalytic processes. From this study, it can be concluded that chromium atom and dimer could react with F2, H2, dan O2. CrH2 and Cr2H2 have lower reaction energy than CrF2, Cr2F2, CrO2 and Cr2O2. Manganese atom react only with F2 and H2 however its dimer react with F2, H2, and O2. Both iron atom and dimer could react with F2, N2 and O2. Iron atom or dimer compounds with oxygen gas have lower stabilization energy (0.55 and 2.69 eV) than chromium-O2 or manganese-O2 compounds and the stability increase from iron atom to dimer. All calculations were carried out using computational method with Density Functional Theory using 6-311 plus G(d,p) basis set and B3LYP level of theory. text
institution	Institut Teknologi Bandung
building	Institut Teknologi Bandung Library
continent	Asia
country	Indonesia Indonesia
content_provider	Institut Teknologi Bandung
collection	Digital ITB
language	Indonesia
description	ABSTRACT: <br /> <br /> <br /> <br /> <br /> Information about transition metal reaction is important to understand the catalytic processes. From this study, it can be concluded that chromium atom and dimer could react with F2, H2, dan O2. CrH2 and Cr2H2 have lower reaction energy than CrF2, Cr2F2, CrO2 and Cr2O2. Manganese atom react only with F2 and H2 however its dimer react with F2, H2, and O2. Both iron atom and dimer could react with F2, N2 and O2. Iron atom or dimer compounds with oxygen gas have lower stabilization energy (0.55 and 2.69 eV) than chromium-O2 or manganese-O2 compounds and the stability increase from iron atom to dimer. All calculations were carried out using computational method with Density Functional Theory using 6-311 plus G(d,p) basis set and B3LYP level of theory.
format	Final Project
author	Wijaya (NIM 10500017), Berlin
spellingShingle	Wijaya (NIM 10500017), Berlin REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY
author_facet	Wijaya (NIM 10500017), Berlin
author_sort	Wijaya (NIM 10500017), Berlin
title	REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY
title_short	REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY
title_full	REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY
title_fullStr	REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY
title_full_unstemmed	REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY
title_sort	reaction of cr, cr2, mn, mn2, fe, and fe2 with f2, h2, n2, and o2: a density functional theory study
url	https://digilib.itb.ac.id/gdl/view/5846
_version_	1820663772863266816

REACTION OF Cr, Cr2, Mn, Mn2, Fe, AND Fe2 WITH F2, H2, N2, AND O2: A DENSITY FUNCTIONAL THEORY STUDY

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