Solvation of Y [sup] 3+ ions in hydrofluoric acid

ǂa ǂquantum chemical investigation

Hana Zupan (Author), Tomaž Urbič (Mentor)

Abstract

In the present work, density functional theory (DFT) is used to study interactions of Y{3+} with mixtures of water and hydrogen fluoride. Binding energy differences in yttrium clusters are found to be well explained by four parameters: (1) the number of atoms, (2) the water/HF ratio, (3) the coordination number and (4) the number of hydrogen bonds with water as a hydrogen acceptor and HF as a hydrogen donor. The study of Y{3+} behaviour in such solutions is the first step to understanding of separation of geochemical twin ions Y{3+} and Ho{3+} in minerals with high fluoride content.

Keywords

DFT;geochemical twins;hydrofluoric acid;yttrium cluster;hydrogen bond;

Data

Language:	English
Year of publishing:	2020
Typology:	2.11 - Undergraduate Thesis
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher:	[H. Zupan]
UDC:	544.18:546.64(043.2)
COBISS:	34120963
Views:	390
Downloads:	100
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	Slovenian
Secondary title:	Raztapljanje Y{3+} iona v fluorovodikovi kislini: kvantno-kemijska raziskava
Secondary abstract:	V tem delu uporabljamo metode računalniške kemije na ravni teorije gostotnih funkcionalov (DFT) za raziskovanje interakcij Y{3+} z mešanicami vode in vodikovega fluorida. Razlike v energijah vezave itrijevih skupkov uspemo skoraj v celoti pojasniti s štirimi dejavniki: (1) številom atomov v skupku, (2) razmerjem vode in HF, (3) koordinacijskim številom in (4) številom vodikovih vezi, v katerih je voda akceptor in HF donor. Študij obnašanja Y{3+} v tovrstnih raztopinah pripomore k razumevanju separacije geokemijskih ionov dvojčkov Y{3+} in Ho{3+} v rudninah z visoko vsebnostjo fluorida.
Secondary keywords:	kvantna kemija;teorija gostotnih funkcionalov;geokemijska iona dvojčka;fluorovodikova kislina;itrijev ion;itrijev skupek;vodikova vez;diplomska dela;
Type (COBISS):	Bachelor thesis/paper
Study programme:	1000373
Embargo end date (OpenAIRE):	1970-01-01
Thesis comment:	Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo
Pages:	XVII, 64 str.
ID:	12042782