TiO2 nanocauruļu fotokatalītiskās aktivitātes kvantu ķīmijas pētījums

6533b82cfe1ef96bd12903ec

RESEARCH PRODUCT

TiO2 nanocauruļu fotokatalītiskās aktivitātes kvantu ķīmijas pētījums

Andrejs ČEsnokovs

subject

Fotokatalīze Klastera modeļi Titāna dioksīds Nanocaurules Blīvuma funkcionāla teorija Ķīmija

description

Darba motivācija ir iegūt modeli, ar kura palīdzību var pētīt titāna dioksīda fotokatalītiskās un optiskās īpašības, jo TiO2 ir perspektīvs materiāls ūdens fotokatalītiskai sadalīšanai. Tā efektivitāti var palielināt, veidojot no tā nanocaurules — enerģētiski stabilas struktūras ar lielu virsmas laukumu un mainot TiO2 aizliegtās zonas platumu. Darbā ir aprakstīta TiO2 nanocauruļu periodisko modeļu reducēšana līdz neperiodiskiem modeļiem. Iegūtie modeļi, izmantojot uz blīvuma funkcionāla teorijas balstītus aprēķinus, tiek salīdzināti ar periodiskajiem modeļiem un tiek novērtēti faktori, kuri ietekmē modeļu elektronisko struktūru. Darba rezultātā ir piedāvāts skaitliskais eksperiments, ar kura palīdzību var noteikt dominejošus faktorus modeļa elektroniskās struktūras uzbūvē.

year	journal	country	edition	language
2015-01-01

https://dspace.lu.lv/dspace/handle/7/30242

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