Gas sensing of fibrous red phosphorene towards inorganic air pollutants: Insights from first-principles calculations

2021 ◽  
pp. 150546
Author(s):  
Binbin Zhang ◽  
Zhuo Mao ◽  
Ping Wu
Keyword(s):  
First Principles ◽  
Air Pollutants ◽  
Gas Sensing ◽  
First Principles Calculations

Room Temperature Gas Sensing Mechanism of SnO2 towards Chloroform: Comparing First Principles Calculations with Sensing Experiments

2021 ◽  
pp. 149603
Author(s):  
Ahmed A Abokifa ◽  
Kelsey Haddad ◽  
Baranidharan Raman ◽  
John Fortner ◽  
Pratim Biswas
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Sensing Mechanism

Electronic structure of molecular hydrogen in MoS2 nanopores

2021 ◽  
Author(s):  
Murilo Kendjy ◽  
Andreia Luisa da Rosa ◽  
Th. Frauenheim
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Molecular Hydrogen ◽  
High Selectivity ◽  
Hydrogen Adsorption ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Dna Translocation ◽  
Metallic Behavior ◽  
Adsorption Energies

Abstract Atom controlled sub-nanometer MoS2 pores have been recently fabricated with promising applications, such gas sensing, hydrogen storage and DNA translocation. In this work we carried out first-principles calculations of hydrogen adsorption in tiny MoS2 nanopores. Some of the pores show metallic behavior whereas others have a sizeable band gap. Whereas adsorption of molecular hydrogen on bare pores are dominated by physisorption, adsorption in the nanopores show chemisorption behavior with high selectivity depending on the pore inner termination. Finally, we show that functionalization with copper atoms leads to does not improve dignificantly the adsorption energies of selected pores.selected pores.

scholarly journals First-Principles Calculations of Gas-Sensing Properties of Pd Clusters Decorated AlNNTs to Dissolved Gases in Transformer Oil

IEEE Access ◽  
2020 ◽  
Vol 8 ◽  
pp. 162692-162700
Author(s):  
Lingna Xu ◽  
Hanshan Zhu ◽  
Yingang Gui ◽  
Yingkai Long ◽  
Qian Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
Transformer Oil ◽  
First Principles Calculations ◽  
Dissolved Gases ◽  
Sensing Properties ◽  
Gas Sensing Properties ◽  
Pd Clusters

Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayer

2021 ◽  
Author(s):  
Jia-Xing Guo ◽  
Shao-Yi Wu ◽  
Siying Zhong ◽  
Gao-Jun Zhang ◽  
Xing-Yuan Yu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co Oxidation ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Highly Active ◽  
Gas Molecules ◽  
Toxic Gas

From the first-principles calculations, the transition-metal (TM) atoms (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH3 and H2S) adsorbed on Ni-MoSSe monolayer and CO catalytic...

scholarly journals First-Principles Study of Gas Molecule Adsorption on C-doped Zigzag Phosphorene Nanoribbons

Coatings ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 763 ◽  
Author(s):  
Shuai Yang ◽  
Zhiyong Wang ◽  
Xueqiong Dai ◽  
Jianrong Xiao ◽  
Mengqiu Long ◽  
...  
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Gas Sensing ◽  
Volume Ratio ◽  
First Principles Calculations ◽  
High Chemical ◽  
Functional Theory ◽  
Gas Molecule ◽  
Gas Molecules

Phosphorene, due to its large surface-to-volume ratio and high chemical activity, shows potential application for gas sensing. In order to explore its sensing performance, we have performed the first-principles calculations based on density functional theory (DFT) to investigate the perfect and C-doped zigzag phosphorene nanoribbons (C-ZPNRs) with a series of small gas molecules (NH3, NO, NO2, H2, O2, CO, and CO2) adsorbed. The calculated results show that NH3, CO2, O2 gas molecules have relatively larger adsorption energies than other gas molecules, indicating that phosphorene is more sensitive to these gas molecules. For C-ZPNRs configuration, the adsorption energy of NO and NO2 increase and that of other gas molecules decrease. Interestingly, the adsorption energy of hydrogen is −0.229 eV, which may be suitable for hydrogen storage. It is hoped that ZPNRs may be a good sensor for (NH3, CO2 and O2) and C-ZPNRs may be useful for H2 storage.

scholarly journals Efficient N2- and O2-Sensing Properties of PtSe2 With Proper Intrinsic Defects

2021 ◽  
Vol 9 ◽  
Author(s):  
Xin Yong ◽  
Jianqi Zhang ◽  
Xiangchao Ma ◽  
Weiming He
Keyword(s):  
Gas Sensors ◽  
Optical Sensors ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Electrical And Optical Properties ◽  
Sensing Properties ◽  
Gas Sensing Properties ◽  
Work First ◽  
O2 Sensing

Developing efficient N2 and O2 gas sensors is of great importance to our daily life and industrial technology. In this work, first-principles calculations are performed to study the N2 and O2 gas-sensing properties of pure and defected PtSe2. It is found that both N2 and O2 adsorb weakly on pure PtSe2, and adsorption of the molecules induces negligible changes in the electrical and optical properties. Whereas the Pt@Se anti-site defect significantly improves the N2 adsorption capacity of PtSe2 and induces notable changes in the electrical property. Similar results are also observed for the Pt and Se vacancies and Pt@Se anti-site defects when examining O2 adsorption. In addition, notable changes in the optical absorption spectra of the PtSe2 with Pt@Se defect are induced upon N2 adsorption, which also occurs for PtSe2 with Pt and Se vacancies and Pt@Se anti-site defects upon O2 adsorption. These results demonstrate that PtSe2 with the corresponding defects can be both excellent electrical and optical sensors for detecting N2 and O2 gases. Our work offers a new avenue for preparing efficient gas sensors.

First-principles calculations combined with experiments to study the gas-sensing performance of Zn-substituted SnS

2020 ◽  
Vol 22 (31) ◽  
pp. 17513-17522
Author(s):  
Yuxiang Qin ◽  
Peilun Qiu ◽  
Yinan Bai
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Group ◽  
Sensing Applications ◽  
Sensing Performance

Two-dimensional group-IV monochalcogenides MX (M = Ge, and Sn; X = S, and Se) are explored for theirpotential in gas-sensing applications.

Gas sensing properties of buckled bismuthene predicted by first-principles calculations

2019 ◽  
Vol 21 (21) ◽  
pp. 11455-11463 ◽  
Author(s):  
Wenfeng Pan ◽  
Ning Qi ◽  
Bin Zhao ◽  
Sheng Chang ◽  
Shizhuo Ye ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Sensing Properties ◽  
Adsorbed Gas ◽  
Gas Sensing Properties ◽  
Gas Molecules

An investigation of the transport and optical properties of buckled bismuthene with different adsorbed gas molecules.

Sign in / Sign up

Export Citation Format

Share Document