Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference (CDD), electron localization function (ELF), and band structure. It shows high selective adsorption on SiSe monolayer that some gas molecules like SO2, NO, and NO2 are chemically adsorbed, while the NH3 molecule is physically adsorbed, the rest of the molecules are weakly adsorbed. Moreover, stress is applied to the SiSe monolayer to improve the adsorption strength of NH3. It has a tendency of increment with the increase of compressive stress. The strongest physical adsorption energy (−0.426 eV) is obtained when 2% compressive stress is added to the substrate in zigzag direction. The simple desorption is realized by decreasing the stress. Furthermore, based on the similar adsorption energy between SO2 and NH3 molecules, the co-adsorption of these two gases are studied. The results show that SO2 will promote the detection of NH3 in the case of SO2-NH3/SiSe configuration. Therefore, SiSe monolayer is a good candidate for NH3 sensing with strain engineering.

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Highly selective adsorption on WX2 (X=S, Se, Te) monolayer and effect of strain engineering: A DFT Study

10.21203/rs.3.rs-437391/v1 ◽

2021 ◽

Author(s):

Jian Ren

Keyword(s):

First Principles ◽

Selective Adsorption ◽

Physical Adsorption ◽

Energy Charge ◽

Strain Engineering ◽

Adsorption Effect ◽

Adsorption Structure ◽

Calculation Results ◽

Density Band ◽

Weak Adsorption

Abstract A model of SO2 molecule was established, and the adsorption of SO2 by intrinsic graphene was first studied by the first principles study. The calculation results show that the intrinsic WX2 (X = S, Se, Te) has a weak adsorption of SO2 and belongs to physical adsorption. Then compare the adsorption of SO2 by the WX2 systems doped with As and Ge, and calculated by first-principles: the doped WX2 has a stronger adsorption effect on SO2. From the perspective of the degree of change in the adsorption structure, single-doped Ge/WTe2 has stronger stability when adsorbing gas molecules; from the perspective of adsorption energy, charge density, band structure, and density of states diagrams, single-doped Ge/WTe2 has a greater effect on SO2 gas has better adsorption effect.

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Theoretical study of the CO, NO, and N2 adsorptions on Li-decorated graphene and boron-doped graphene

Canadian Journal of Chemistry ◽

10.1139/cjc-2017-0346 ◽

2018 ◽

Vol 96 (1) ◽

pp. 30-39 ◽

Cited By ~ 1

Author(s):

Yao-Dong Song ◽

Liang Wang ◽

Li-Ming Wu

Keyword(s):

Strong Interaction ◽

Adsorption Energy ◽

Density Functional ◽

Chemical Interaction ◽

Energy Charge ◽

Pristine Graphene ◽

Functional Theory ◽

Boron Doped ◽

Doped Graphene ◽

Gas Molecules

The adsorption properties of common gas molecules (CO, NO, and N2) on the surface of Li-decorated pristine graphene and Li-decorated boron doped graphene are investigated using density functional theory. The adsorption energy, charge transfer, and density of states of gas molecules on three surfaces have been calculated and discussed, respectively. The results show that Li-decorated pristine graphene has strong interaction with CO and N2. Compared with Li-decorated pristine graphene, Li-decorated boron doped graphene exhibit a comparable adsorption ability of CO and N2. Moreover, Li-decorated boron doped graphene have a more significant adsorption energy to NO than that of Li-decorated pristine graphene because of the chemical interaction of the NO gas molecule. The strong interaction between the NO molecule and substrate (Li-decorated boron doped graphene) induces dramatic changes to the electrical conductivity of Li-decorated boron doped graphene. The results indicate that Li-decorated boron doped graphene would be an excellent candidate for sensing NO gas.

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Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

Journal of the chemical society of pakistan ◽

10.52568/000964/jcsp/43.06.2021 ◽

2021 ◽

Vol 43 (6) ◽

pp. 623-623

Author(s):

Jingyi Shan Jingyi Shan ◽

Xiangling Wang Xiangling Wang ◽

Junkai Wang Junkai Wang ◽

Shixuan Zhang Shixuan Zhang ◽

Qianku Hu and Aiguo Zhou Qianku Hu and Aiguo Zhou

Keyword(s):

Electric Field ◽

Adsorption Energy ◽

Greenhouse Effect ◽

First Principles ◽

Applied Electric Field ◽

Density Functional ◽

Selective Adsorption ◽

First Principles Calculation ◽

Combustion Gases ◽

Doped Graphene

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

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Uniaxially Strained Graphene: Structural Characteristics and G-Mode Splitting

Materials ◽

10.3390/ma15010067 ◽

2021 ◽

Vol 15 (1) ◽

pp. 67

Author(s):

George Kalosakas ◽

Nektarios N. Lathiotakis ◽

Konstantinos Papagelis

Keyword(s):

Density Functional ◽

Structural Characteristics ◽

Strain Engineering ◽

Graphene Monolayer ◽

Mode Splitting ◽

Zigzag Direction ◽

Strained Graphene ◽

Out Of Plane ◽

Frequency Split ◽

Analytical Relations

The potential use of graphene in various strain engineering applications requires an accurate characterization of its properties when the material is under different mechanical loads. In this work, we present the strain dependence of the geometrical characteristics at the atomic level and the Raman active G-band evolution in a uniaxially strained graphene monolayer, using density functional theory methods as well as molecular dynamics atomistic simulations for strains that extend up to the structural failure. The bond length and bond angle variations with strain, applied either along the zigzag or along the armchair direction, are discussed and analytical relations describing this dependence are provided. The G-mode splitting with strain, as obtained by first principles’ methods, is also presented. While for small strains, up to around 1%, the G-band splitting is symmetrical in the two perpendicular directions of tension considered here, this is no longer the case for larger values of strains where the splitting appears to be larger for strains along the zigzag direction. Further, a crossing is observed between the lower frequency split G-mode component and the out-of-plane optical mode at the Γ point for large uniaxial strains (>20%) along the zigzag direction.

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First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

Coatings ◽

10.3390/coatings9060390 ◽

2019 ◽

Vol 9 (6) ◽

pp. 390 ◽

Cited By ~ 1

Author(s):

Tianhan Liu ◽

Hongbo Qin ◽

Daoguo Yang ◽

Guoqi Zhang

Keyword(s):

Gas Sensors ◽

Adsorption Energy ◽

First Principles ◽

Density Functional ◽

Adsorption Properties ◽

First Principles Calculation ◽

Functional Theory ◽

Β Phase ◽

Physical Sensor ◽

Gas Molecules

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.

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Selective adsorption of octadecylamine hydrochloride on the surface of KCl crystal: adsorption energy based on density functional theory

Adsorption ◽

10.1007/s10450-019-00134-1 ◽

2019 ◽

Vol 25 (8) ◽

pp. 1553-1558 ◽

Cited By ~ 1

Author(s):

Enze Li ◽

Peiyuan Ye ◽

Wenting Cheng ◽

Huaigang Cheng ◽

Zhiping Du ◽

...

Keyword(s):

Density Functional Theory ◽

Adsorption Energy ◽

Density Functional ◽

Selective Adsorption ◽

Functional Theory

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Reactivity of boron- and nitrogen-doped carbon nanotubes functionalized by (Pt, Eu) atoms toward O2 and CO: A density functional study

International Journal of Modern Physics C ◽

10.1142/s0129183116500753 ◽

2016 ◽

Vol 27 (07) ◽

pp. 1650075 ◽

Cited By ~ 2

Author(s):

S. Abdel Aal

Keyword(s):

Catalytic Activity ◽

Charge Transfer ◽

Density Functional ◽

Co Adsorption ◽

Energy Charge ◽

Reduction Reaction ◽

Functional Study ◽

High Catalytic Activity ◽

N Doping ◽

Different Response

The adsorption behavior and electronic properties of CO and O2 molecules at the supported Pt and Eu atoms on (5,5) armchair SWCNT have been systematically investigated within density functional theory (DFT). Fundamental aspects such as adsorption energy, natural bond orbital (NBO), charge transfer, frontier orbitals and the projected density of states (PDOS) are elucidated to analyze the adsorption properties of CO and O2 molecules. The results reveal that B- and N-doping CNTs can enhance the binding strength and catalytic activity of Pt (Eu) anchored on the doped-CNT, where boron-doping is more effective. The electronic structures of supported metal are strongly influenced by the presence of gases. After adsorption of CO and O2, the changes in binding energy, charge transfer and conductance may lead to the different response in the metal-doped CNT-based sensors. It is expected that these results could provide helpful information for the design and fabrication of the CO and O2 sensing devices. The high catalytic activity of Pt supported at doped-CNT toward the interaction with CO and O2 may be attributed to the electronic resonance particularly among Pt-5d, CO-2[Formula: see text]* and O2-2[Formula: see text]* antibonding orbitals. In contrast to the supported Eu at doped-CNT, the Eu atom becomes more positively charged, which leads to weaken the CO adsorption and promote the O2 adsorption, consequently enhancing the activity for CO oxidation and alleviating the CO poisoning of the europium catalysts. A notable orbital hybridization and electrostatic interaction between these two species in adsorption process being an evidence of strong interaction. The electronic structure of O2 adsorbed on Eu-doped CNT resembles that of O[Formula: see text], therefore the transferred charge weakens the O–O bonds and facilitates the dissociation process, which is the precondition for the oxygen reduction reaction (ORR).

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

Coatings ◽

10.3390/coatings9110763 ◽

2019 ◽

Vol 9 (11) ◽

pp. 763 ◽

Cited By ~ 4

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.

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Mechanism and Characteristics of CH4/CO2/H2O Adsorption in Lignite Molecules

Geofluids ◽

10.1155/2021/5535321 ◽

2021 ◽

Vol 2021 ◽

pp. 1-11

Author(s):

Zhihui Wen ◽

Yunpeng Yang ◽

Qi Wang ◽

Banghua Yao

Keyword(s):

Adsorption Energy ◽

Coalbed Methane ◽

Physical Adsorption ◽

Distribution Patterns ◽

Molecular Configuration ◽

Hydrogen Bond Energy ◽

Isothermal Adsorption ◽

Adsorption Characteristics ◽

Sequestration Of Co2 ◽

Gas Molecules

Adsorption characteristics of coalbed methane (CBM) are significant to investigate the absorption of coal, shale, and porous media. In particular, adsorption characteristics of CH4, CO2, and H2O play an important role in predicting CBM output and geologic sequestration potentials of CO2 in research fields of CO2-enhanced CBM recovery (CO2-ECBM) and sequestration of CO2. In this work, adsorption characteristics of CH4, CO2, and H2O in lignite molecules were simulated through the grand canonical Monte Carlo (GCMC) method and molecular dynamics (MD) method. Research results demonstrated that given the same temperature and pressure, the ultimate adsorption capacity of lignite per unit to H2O is the highest, followed by those of CO2 and CH4 successively. All isothermal adsorption curves conform to the “I-type” characteristics. In the saturated molecular configuration, gas molecules show different distribution patterns at two sides of the lignite molecule chain. Lignite has typical physical adsorption to CH4 and CO2, with adsorption energy provided by nonbonding energy. However, lignite has both physical adsorption and chemical adsorption to H2O, with adsorption energy provided by both nonbonding energy and hydrogen bond energy. High temperature is against adsorption of CH4, CO2, and H2O. Temperature might inhibit adsorption of gas molecules. Research conclusions lay foundations for the exploitation and development of CBM and relevant studies on sequestration of CO2.

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An ab initio study of small gas molecule adsorption on the edge of N-doped sawtooth penta-graphene nanoribbons

Papers in Physics ◽

10.4279/pip.130003 ◽

2021 ◽

Vol 13 ◽

pp. 130003

Author(s):

Thanh Tien Nguyen ◽

Le Vo Phuong Thuan ◽

Tran Yen Mi

Keyword(s):

Density Functional ◽

Graphene Nanoribbons ◽

Energy Charge ◽

Functional Theory ◽

Current Voltage ◽

Gas Molecule ◽

Gas Molecules ◽

Toxic Gas ◽

Carbon Dioxide Co2 ◽

Non Equilibrium Green’S Function

Adsorption of the toxic gas molecules carbon monoxide (CO), carbon dioxide (CO2) and ammonia (NH3 ) on the edge of N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study on density functional theory (DFT), we investigated adsorption configurations, adsorption energy, charge transfer, and the electronic properties of CO-, CO2 - and NH3- adsorbed ontoN:SSPGNRs. We found that CO and CO2 are chemisorbed on the edge of N:SSPGNR, while NH3 is physisorbed. Current-voltage (I–V) characteristics were also investigated using the non-equilibrium Green’s function (NEGF) approach. Gas molecules can modify the current of a device based on N:SSPGNRs. The results indicate the potential of using N:SSPGNRs for detection of these toxic gas molecules.

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