Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

Binding Energy ◽

First Principles ◽

Density Functional ◽

Metal Clusters ◽

Functional Theory ◽

Gas Molecule ◽

Metal Decoration ◽

Gas Molecules

Abstract Using the first-principles calculation based on density functional theory (DFT), we systematically studied the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes. To avoid the formation of metal clusters on the surface of phosphorene, eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) with bulk cohesive energy less than the binding energy on the phosphorene are considered. Except for H2S on Tl-decorated phosphorene, all metal decorations can improve the adsorption strength of phosphorene to sulfur-based gas molecules, and Eads(H2S) < Eads(SO2) < Eads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit interesting magnetic and electrical changes after sulfur-based gas molecule adsorptions, indicating that these metal-decorated phosphorene systems are promising to be used for the detection and removal of sulfur-based gas molecules.

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

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

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...

Corrigendum: First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2015.09.029 ◽

2016 ◽

Vol 83 ◽

pp. 511

Author(s):

Sherif A. Tawfik ◽

S.M. El-Sheikh ◽

N.M. Salem

Keyword(s):

Field Emission ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Simplified Approach ◽

Dependent Density

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

MRS Proceedings ◽

10.1557/proc-864-e9.1 ◽

2005 ◽

Vol 864 ◽

Author(s):

Scott A. Harrison ◽

Thomas F. Edgar ◽

Gyeong S. Hwang

Keyword(s):

Binding Energy ◽

Charge State ◽

First Principles ◽

Density Functional ◽

Positive Charge ◽

Crystalline Silicon ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽

10.1039/c5ra20875k ◽

2016 ◽

Vol 6 (10) ◽

pp. 7941-7949 ◽

Cited By ~ 9

Author(s):

Naeem Shahzad ◽

Akhtar Hussain ◽

Naeem Mustafa ◽

Nisar Ali ◽

Mohammed Benali Kanoun ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Functional Theory ◽

P Adsorption ◽

First Principles Study ◽

The Density Functional Theory ◽

Dissociation Mechanisms ◽

Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

HfS2/MoTe2 vdW heterostructure: bandstructure and strain engineering based on first-principles calculation

RSC Advances ◽

10.1039/c9ra10087c ◽

2020 ◽

Vol 10 (5) ◽

pp. 2615-2623 ◽

Cited By ~ 1

Author(s):

Xinge Yang ◽

Xiande Qin ◽

Junxuan Luo ◽

Nadeem Abbas ◽

Jiaoning Tang ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Van Der Waals ◽

Strain Engineering ◽

Functional Theory ◽

Vdw Heterostructure

In this study, a multilayered van der Waals (vdW) heterostructure, HfS2/MoTe2, was modeled and simulated using density functional theory (DFT).

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 ◽

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.

Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽

10.1039/c7ra08777b ◽

2017 ◽

Vol 7 (83) ◽

pp. 52449-52455 ◽

Cited By ~ 6

Author(s):

Qiang Zhao ◽

Zheng Zhang ◽

Xiaoping Ouyang

Keyword(s):

High Pressure ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Calculation Method ◽

Density Functional ◽

Functional Theory ◽

First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Advances in Condensed Matter Physics ◽

10.1155/2016/2536945 ◽

2016 ◽

Vol 2016 ◽

pp. 1-8

Author(s):

Fuda Guo ◽

Junyan Wu ◽

Shuai Liu ◽

Yongzhong Zhan

Keyword(s):

First Principles ◽

Density Functional ◽

Indium Content ◽

The Other ◽

First Principles Calculations ◽

Structure And Properties ◽

Functional Theory ◽

Formation Enthalpies

The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

First-principles study of Li decorated coronene graphene

International Journal of Modern Physics B ◽

10.1142/s0217979217502162 ◽

2017 ◽

Vol 31 (29) ◽

pp. 1750216

Author(s):

Yafei zhang ◽

Xinlu Cheng

Keyword(s):

Hydrogen Storage ◽

Adsorption Energy ◽

First Principles ◽

Density Functional ◽

Department Of Energy ◽

Hydrogen Storage Materials ◽

Functional Theory ◽

The Us

We use the first-principles calculation based on density functional theory (DFT) to investigate the hydrogen storage of Li decorated coronene graphene. Our result indicates that single Li atom can adsorb three H2 molecules and the adsorption energy per H2 is −0.224 eV. When four Li atoms doped, the largest hydrogen gravimetric density is 6.82 wt.% and this is higher than the 2017 target by the US department of energy (DOE). Meanwhile, the adsorption energy per H2 is −0.220 eV, which is suitable for H2 molecules to store. Therefore, Li decorated coronene graphene will be a candidate for hydrogen storage materials in the future.