Ag Supported Si-Doped Graphene for Hydrogen Sulphide Detection: A First-Principles Investigation

The adsorption of H2S molecule on Si-doped and Ag supported Si-doped graphene is studied by first-principles calculations. We find that the H2S floats on the Si-doped graphene sheet, indicating a weak physisorption. The calculated net charge transfer, charge density difference and density of states give evidence that the adsorption of H2S on Ag supported Si-doped graphene is by chemisorption. Moreover, the desorption and dissociation of H2S adsorbed on Ag supported Si-doped graphene occur at the external electric field of 1.4 and -0.8 V/Å, respectively. Therefore, the Ag supported Si-doped graphene can be expected to be a novel sensor for the detection of H2S gas.

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Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.602-604.870 ◽

2012 ◽

Vol 602-604 ◽

pp. 870-873 ◽

Cited By ~ 15

Author(s):

Wei Zhao ◽

Qing Yuan Meng

Keyword(s):

Charge Transfer ◽

Binding Energy ◽

Comparative Study ◽

First Principles ◽

First Principles Calculation ◽

Pristine Graphene ◽

First Principles Calculations ◽

Graphene Surface ◽

Doped Graphene ◽

Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

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Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

Modern Physics Letters B ◽

10.1142/s0217984917501998 ◽

2017 ◽

Vol 31 (18) ◽

pp. 1750199 ◽

Cited By ~ 1

Author(s):

F. J. Si ◽

W. Hu ◽

F. L. Tang ◽

Y. W. Cheng ◽

H. T. Xue

Keyword(s):

Binding Energy ◽

Charge Density ◽

Density Of States ◽

First Principles ◽

Lattice Mismatch ◽

Lattice Structure ◽

Electronic States ◽

Density Difference ◽

First Principles Calculations ◽

Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

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Thermal scattering law data generation for hydrogen bound in zirconium hydride based on the phonon density of states from first-principles calculations

Annals of Nuclear Energy ◽

10.1016/j.anucene.2021.108489 ◽

2021 ◽

pp. 108489

Author(s):

Tiejun Zu ◽

Yongqiang Tang ◽

Lipeng Wang ◽

Liangzhi Cao ◽

Hongchun Wu

Keyword(s):

Density Of States ◽

First Principles ◽

Zirconium Hydride ◽

Phonon Density ◽

Data Generation ◽

First Principles Calculations ◽

Phonon Density Of States ◽

Thermal Scattering ◽

Hydrogen Bound

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Water co-adsorption and electric field effects on borohydride structures on Os(111) by first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.02.018 ◽

2013 ◽

Vol 580 ◽

pp. S6-S9 ◽

Cited By ~ 1

Author(s):

Mary Clare Sison Escaño ◽

Ryan Lacdao Arevalo ◽

Elod Gyenge ◽

Hideaki Kasai

Keyword(s):

Electric Field ◽

First Principles ◽

Co Adsorption ◽

First Principles Calculations ◽

Electric Field Effects ◽

Field Effects

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First‐Principles Calculations of Electronic Structure and Optical Properties of Si‐Doped and Vacancy β‐Ga 2 O 3

Crystal Research and Technology ◽

10.1002/crat.202100126 ◽

2021 ◽

pp. 2100126

Author(s):

Jifei Liu ◽

Shanshan Gao ◽

Weixue Li ◽

Jianfeng Dai ◽

Zhongqiang Suo ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Si Doped

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Rich p -type-doping phenomena in boron-substituted silicene systems

Royal Society Open Science ◽

10.1098/rsos.200723 ◽

2020 ◽

Vol 7 (12) ◽

pp. 200723

Author(s):

Hai Duong Pham ◽

Wu-Pei Su ◽

Thi Dieu Hien Nguyen ◽

Ngoc Thanh Thuy Tran ◽

Ming-Fa Lin

Keyword(s):

Charge Transfer ◽

Fermi Level ◽

Charge Density ◽

Electronic Properties ◽

First Principles ◽

Chemical Environment ◽

First Principles Calculations ◽

Density Distributions ◽

Essential Properties ◽

P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

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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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Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

New Journal of Chemistry ◽

10.1039/d1nj04760d ◽

2021 ◽

Author(s):

Thi Nga Do ◽

Son-Tung Nguyen ◽

Khang Pham

Keyword(s):

Electric Field ◽

Electronic Properties ◽

First Principles ◽

Strain Engineering ◽

Two Dimensional ◽

First Principles Calculations ◽

Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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