Solvation of Y{3+} ions in hydrofluoric acid: A quantum chemical investigation

Zupan, Hana (author), Urbič, Tomaž (mentor)

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.

• Language: English
• Keywords: DFT, geochemical twins, hydrofluoric acid, yttrium cluster, hydrogen bond
• Work type: Bachelor thesis/paper
• Typology: 2.11 - Undergraduate Thesis
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Year: 2020
• PID: 20.500.12556/RUL-120372
• COBISS.SI-ID: 34120963
• Publication date in RUL: 18.09.2020

Secondary language

• Language: Slovenian
• Title: Raztapljanje Y{3+} iona v fluorovodikovi kislini: kvantno-kemijska raziskava

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.

• Keywords: teorija gostotnih funkcionalov, geokemijska iona dvojčka, fluorovodikova kislina, itrijev skupek, vodikova vez