scholarly journals A Novel Artificial Neuron-Like Gas Sensor Constructed from CuS Quantum Dots/Bi2S3 Nanosheets

2021 ◽  
Vol 14 (1) ◽  
Author(s):  
Xinwei Chen ◽  
Tao Wang ◽  
Jia Shi ◽  
Wen Lv ◽  
Yutong Han ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Real Time ◽  
Density Functional ◽  
Simulation Analysis ◽  
Defect Density ◽  
Time Signal ◽  
Neuron Network ◽  
Transport Pathways ◽  
Artificial Neuron ◽  
Adsorption Sites

AbstractReal-time rapid detection of toxic gases at room temperature is particularly important for public health and environmental monitoring. Gas sensors based on conventional bulk materials often suffer from their poor surface-sensitive sites, leading to a very low gas adsorption ability. Moreover, the charge transportation efficiency is usually inhibited by the low defect density of surface-sensitive area than that in the interior. In this work, a gas sensing structure model based on CuS quantum dots/Bi2S3 nanosheets (CuS QDs/Bi2S3 NSs) inspired by artificial neuron network is constructed. Simulation analysis by density functional calculation revealed that CuS QDs and Bi2S3 NSs can be used as the main adsorption sites and charge transport pathways, respectively. Thus, the high-sensitivity sensing of NO2 can be realized by designing the artificial neuron-like sensor. The experimental results showed that the CuS QDs with a size of about 8 nm are highly adsorbable, which can enhance the NO2 sensitivity due to the rich sensitive sites and quantum size effect. The Bi2S3 NSs can be used as a charge transfer network channel to achieve efficient charge collection and transmission. The neuron-like sensor that simulates biological smell shows a significantly enhanced response value (3.4), excellent responsiveness (18 s) and recovery rate (338 s), low theoretical detection limit of 78 ppb, and excellent selectivity for NO2. Furthermore, the developed wearable device can also realize the visual detection of NO2 through real-time signal changes.

Influence of H, H2, O and O2 on Armchair SiGe Nanotubes: A Theoretical Study

2016 ◽  
Vol 16 (4) ◽  
pp. 3447-3456
Author(s):  
Prabath Wanaguru ◽  
Asok K Ray ◽  
Qiming Zhang
Keyword(s):  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Defect Density ◽  
Basis Set ◽  
Hybrid Functional ◽  
Lumo Energy ◽  
Adsorption Sites ◽  
The Difference ◽  
Controlled Adsorption

A systematic, hybrid density functional theory study of interaction between SiGe nanotubes (SiGeNTs) and X (X = H, O, H2 and O2) have been performed using the hybrid functional B3LYP and an all electron 3-21G* basis set implemented in GAUSSIAN 09 suite of software. All possible internal and external adsorption sites were considered, and it was found that H prefers to move onto top of an atom site while O prefers to incorporate into NT wall by breaking the bonds. Adsorption energies for H is ∼2.0 eV and for O it is ∼5.0 eV. Controlled adsorption of atomic H and several molecular O give rises to defect density states in the frontier orbital region. H rich adsorptions predict the difference between highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy increase while O rich adsorptions predict the decrease in HOMO-LUMO energy gap. O and O2 adsorptions predict definite ionic bonding character while H atomic adsorptions predict covalent bonding. H2 is very neutral towards the adsorption into SiGeNTs and clearly shows the physisorption adsorption. Considering the all adsorptions, the adsorptions happened within the Si vicinity of the SiGeNT shows the most stable and preferred adsorption region.

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

2018 ◽  
Author(s):  
Oscar A. Douglas-Gallardo ◽  
Cristián Gabriel Sánchez ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Carbon Dioxide ◽  
Quantum Dots ◽  
Atmospheric Carbon Dioxide ◽  
Density Functional ◽  
Tight Binding ◽  
Carbon Dioxide Concentration ◽  
Research Area ◽  
Silicon Quantum Dots ◽  
Dependent Model ◽  
Photoinduced Charge

<div> <div> <div> <p>Nowadays, the search of efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the high atmospheric level of this greenhouse gas. Here, a novel system based on the use of surface-functionalized silicon quantum dots (sf -SiQDs) is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach, carbon dioxide trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). Chemical and electronic properties of the proposed SiQDs have been studied with Density Functional Theory (DFT) and Density Functional Tight-Binding (DFTB) approach along with a Time-Dependent model based on the DFTB (TD-DFTB) framework. To the best of our knowledge, this is the first report that proposes and explores the potential application of a versatile and friendly device based on the use of sf -SiQDs for photochemically activated carbon dioxide fixation. </p> </div> </div> </div>

Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

2018 ◽  
Author(s):  
Marti Lopez ◽  
Luke Broderick ◽  
John J Carey ◽  
Francesc Vines ◽  
Michael Nolan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co2 Capture ◽  
Density Functional ◽  
Deep Understanding ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Adsorption Sites ◽  
Surface Metal ◽  
A Minor

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>

Electrical Probing and Surface Imaging of Deep Sub-Micron Integrated Circuits

1999 ◽  
Author(s):  
Kenneth Krieg ◽  
Richard Qi ◽  
Douglas Thomson ◽  
Greg Bridges
Keyword(s):  
High Resolution ◽  
Integrated Circuits ◽  
Real Time ◽  
High Speed ◽  
Time Signal ◽  
Surface Imaging ◽  
Atomic Force ◽  
Submicron Structures ◽  
High Resolution Images ◽  
Capacitive Loading

Abstract A contact probing system for surface imaging and real-time signal measurement of deep sub-micron integrated circuits is discussed. The probe fits on a standard probe-station and utilizes a conductive atomic force microscope tip to rapidly measure the surface topography and acquire real-time highfrequency signals from features as small as 0.18 micron. The micromachined probe structure minimizes parasitic coupling and the probe achieves a bandwidth greater than 3 GHz, with a capacitive loading of less than 120 fF. High-resolution images of submicron structures and waveforms acquired from high-speed devices are presented.

Real-time signal processing in field programmable gate array based digital gamma-ray spectrometer

2020 ◽  
Vol 91 (10) ◽  
pp. 104707
Author(s):  
Yinyu Liu ◽  
Hao Xiong ◽  
Chunhui Dong ◽  
Chaoyang Zhao ◽  
Quanfeng Zhou ◽  
...  
Keyword(s):  
Signal Processing ◽  
Real Time ◽  
Field Programmable Gate Array ◽  
Gamma Ray ◽  
Time Signal ◽  
Gamma Ray Spectrometer ◽  
Field Programmable ◽  
Gate Array ◽  
Real Time Signal Processing

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density

scholarly journals A theoretical and experimental study of the adsorptive removal of hexavalent chromium ions using graphene oxide as an adsorbent

2020 ◽  
Vol 18 (1) ◽  
pp. 936-942
Author(s):  
Ardhmeri Alija ◽  
Drinisa Gashi ◽  
Rilinda Plakaj ◽  
Admir Omaj ◽  
Veprim Thaçi ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Hexavalent Chromium ◽  
Adsorption Energy ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Theoretical Calculations ◽  
Chemical Oxidation ◽  
Chromium Ions ◽  
Adsorption Sites ◽  
Vis Spectroscopy

AbstractThis study is focused on the adsorption of hexavalent chromium ions Cr(vi) using graphene oxide (GO). The GO was prepared by chemical oxidation (Hummers method) of graphite particles. The synthesized GO adsorbent was characterized by Fourier transform infrared spectroscopy and UV-Vis spectroscopy. It was used for the adsorption of Cr(vi) ions. The theoretical calculations based on density functional theory and Monte Carlo calculations were used to explore the preferable adsorption site, interaction type, and adsorption energy of GO toward the Cr(vi) ions. Moreover, the most stable adsorption sites were used to calculate and plot noncovalent interactions. The obtained results are important as they give molecular insights regarding the nature of the interaction between GO surface and the adsorbent Cr(vi) ions. The found adsorption energy of −143.80 kcal/mol is indicative of the high adsorptive tendency of this material. The adsorption capacity value of GO toward these ions is q = 240.361 mg/g.

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