The role of F-dopants in adsorption of gases on anatase TiO2 (001) surface: a first-principles study

RSC Advances ◽  
2014 ◽  
Vol 4 (68) ◽  
pp. 35928-35942 ◽  
Author(s):  
Huazhong Liu ◽  
K. M. Liew ◽  
Chunxu Pan
Keyword(s):  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Study ◽  
Adsorption Of Gases ◽  
Gas Molecules

Ti3+ induced by F-dopants plays an important role in enhancing interaction between gas molecules and TiO2 surfaces.

Role of photoexcited electrons in hydrogen evolution from platinum co-catalysts loaded on anatase TiO2: a first-principles study

2013 ◽  
Vol 1 (22) ◽  
pp. 6664 ◽  
Author(s):  
Adisak Boonchun ◽  
Naoto Umezawa ◽  
Takahisa Ohno ◽  
Shuxin Ouyang ◽  
Jinhua Ye
Keyword(s):  
Hydrogen Evolution ◽  
First Principles ◽  
Anatase Tio2 ◽  
Co Catalysts ◽  
First Principles Study

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

First‐Principles Study of Interaction of Bismuthene with Small Gas Molecules

2019 ◽  
Vol 4 (36) ◽  
pp. 10928-10933 ◽  
Author(s):  
Salavat Kh. Khadiullin ◽  
Andrey A. Kistanov ◽  
Svetlana V. Ustiuzhanina ◽  
Artur R. Davletshin ◽  
Kun Zhou ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Gas Molecules

scholarly journals The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

2020 ◽  
Vol 44 (22) ◽  
pp. 9377-9381 ◽  
Author(s):  
Andrey A. Kistanov
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Study ◽  
Gas Molecules

Novel γ-PC is a promising reversible material for room-temperature gas sensors.

scholarly journals First principles study of reactions in alucone growth: the role of the organic precursor

2020 ◽  
Vol 49 (25) ◽  
pp. 8710-8721
Author(s):  
Arbresha Muriqi ◽  
Michael Nolan
Keyword(s):  
Thin Films ◽  
Molecular Mechanism ◽  
First Principles ◽  
Organic Precursor ◽  
First Principles Study ◽  
Inorganic Thin Films ◽  
Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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