Monolayer Janus Te2Se-based gas sensor to detect SO2 and NOx: a first-principles study

2021 ◽  
Author(s):  
Bao Zhu ◽  
Kai Zheng ◽  
Xianping Chen ◽  
Jian Qiu ◽  
Haojie Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

In this study, the adsorption of gas molecules, such as O2, NH3, CO, CO2, H2O, NOx (x = 1, 2) and SO2, on Janus Te2Se monolayer has been investigated by means of density functional theory (DFT) calculations.

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...

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

2021 ◽  
Author(s):  
Amina Bouheddadj ◽  
Tarik Ouahrani ◽  
Gbèdodé Wilfried KANNHOUNON ◽  
Boufatah Reda ◽  
Sumeya Bedrane ◽  
...  
Keyword(s):  
Climate Change ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Sensor Effect ◽  
Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3825-3832 ◽  
Author(s):  
Tsung-Fan Teng ◽  
Santhanamoorthi Nachimuthu ◽  
Wei-Hsiu Hung ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Reaction Paths ◽  
Functional Theory ◽  
First Principles Study ◽  
H2s Adsorption

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

A first-principles study of gas adsorption on germanene

2014 ◽  
Vol 16 (41) ◽  
pp. 22495-22498 ◽  
Author(s):  
Wenqi Xia ◽  
Wei Hu ◽  
Zhenyu Li ◽  
Jinlong Yang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory.

First-principles study of the cubic CaHfO3 (001) surface

2016 ◽  
Vol 30 (24) ◽  
pp. 1650168 ◽  
Author(s):  
Kun Yang ◽  
Yanqing He ◽  
Li Yao ◽  
Yi Cheng ◽  
Guiqiu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Electronic Structures ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The geometric and electronic structures of the cubic CaHfO3 (001) surfaces have been studied using first-principles density functional theory (DFT) calculations. Two different terminations, CaO- and HfO2-terminated surfaces, were investigated. It has been found that Ca atom has the largest relaxation for both kinds of terminations, and the surface rumpling of the CaO termination is far more prominent than that of the HfO2-terminated surface. Both the bandgaps of the CaO- and HfO2-terminated surfaces were calculated to be smaller than that of the CaHfO3 bulk. It was also shown that the CaO-terminated surface has a lower energy than the HfO2-terminated surface.

Adsorption of atmospheric gas molecules (NH3, H2S, CO, H2, CH4, NO, NO2, C6H6 and C3H6O) on two-dimensional polyimide with hydrogen bonding: a first-principles study

2021 ◽  
Vol 45 (11) ◽  
pp. 5240-5251
Author(s):  
Sujing Yu ◽  
Dongzhi Zhang ◽  
Wenjing Pan ◽  
Jingbin Zeng
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

In this study, we investigated the effects of hydrogen bond acceptors on the surface of two-dimensional polyimide towards NH3, H2S, CO, H2, CH4, NO, NO2, C6H6 and C3H6O gas molecules through first-principles study based on density functional theory.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

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