The Interaction of the 2D MoP2 and NbP2 Surfaces with Carbon Dioxide and Carbon Monoxide and Changes in Their Optical Properties

Using first-principles molecular dynamics (FPMD) simulations at atmospheric pressure and 300 K, we investigated the adsorption of the molecules CO and CO2 on each of the surfaces of the 2D materials MoP2 and NbP2. We found that both surfaces adsorbed the carbon monoxide molecule but not the carbon dioxide. The adsorption energy on the MoP2 surface was −0.9398 eV, and on the NbP2 surface, −0.9017 eV. Furthermore, we obtained substantial changes in the optical properties of each 2D material after the CO adsorption. For the two materials, the optical absorption shows significant changes in the ultraviolet region. Furthermore, the two surfaces present essential changes in the ultraviolet range in the case of reflectivity.

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CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽

10.1039/d1nr06066j ◽

2021 ◽

Author(s):

Hongping Zhang ◽

Run Zhang ◽

Chenghua Sun ◽

Yan Jiao ◽

Yaping Zhang

Keyword(s):

Carbon Dioxide ◽

Metal Atom ◽

First Principles ◽

Materials Science ◽

2D Materials ◽

Co2 Reduction ◽

Carbon Dioxide Reduction ◽

First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

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Classical versus ab initio structural relaxation: electronic excitations and optical properties of Ge nanocrystals embedded in a SiC matrix

MRS Proceedings ◽

10.1557/proc-832-f7.4 ◽

2004 ◽

Vol 832 ◽

Author(s):

Giancarlo Cappellini ◽

H.-Ch. Weissker ◽

D. De Salvator ◽

J. Furthmüller ◽

F. Bechstedt ◽

...

Keyword(s):

Molecular Dynamics ◽

Optical Properties ◽

Ab Initio ◽

First Principles ◽

Electronic Excitation ◽

First Principle ◽

Electronic Excitations ◽

Combined Method ◽

Classical Molecular Dynamics ◽

Ge Nanocrystals

ABSTRACTWe discuss and test a combined method to efficiently perform ground- and excited-state calculations for relaxed structures using both a quantum first-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a cubic SiC matrix. Classical molecular dynamics is used to relax the large-supercell system. First-principles quantum techniques are then used to calculate the electronic structure and, in turn, the electronic excitation and optical properties. The proposed procedure is tested with data resulting from a full first-principles scheme. The agreement is quantitatively discussed between the results after the two computational paths with respect to the structure, the optical properties, and the electronic excitations. The combined method is shown to be applicable to embedded nanocrystals in large simulation cells for which the first-principle treatment of the ionic relaxation is presently out of reach, whereas the electronic, optical and excitation properties can already be obtained ab initio. The errors incurred from the relaxed structure are found to be non-negligible but controllable.

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Molecular dynamics investigations of liquid–vapor interaction and adsorption of formaldehyde, oxocarbons, and water in graphitic slit pores

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01922a ◽

2014 ◽

Vol 16 (29) ◽

pp. 15289-15298 ◽

Cited By ~ 19

Author(s):

Pei-Hsing Huang ◽

Shang-Chao Hung ◽

Ming-Yueh Huang

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Carbon Monoxide ◽

Fundamental Interaction ◽

Adsorption Study ◽

Vapor Adsorption ◽

Adsorption Behaviors ◽

Slit Pores ◽

The Ideal ◽

Liquid Vapor

We report a multi-component liquid–vapor adsorption study that allowed us to predict the ideal adsorption conditions and to explore the fundamental interaction and adsorption behaviors for formaldehyde, carbon dioxide, carbon monoxide, and water mixtures in GR slit pores.

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First-principles study of nitrogen and carbon monoxide adsorptions on silicene

International Journal of Modern Physics B ◽

10.1142/s0217979216501769 ◽

2016 ◽

Vol 30 (25) ◽

pp. 1650176 ◽

Cited By ~ 4

Author(s):

Shuying Zhong ◽

Fanghua Ning ◽

Fengya Rao ◽

Xueling Lei ◽

Musheng Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Charge Transfer ◽

First Principles ◽

Density Functional ◽

Co Adsorption ◽

Functional Theory ◽

The Density Functional Theory ◽

Adsorption Energies ◽

Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

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Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO2

Crystals ◽

10.3390/cryst11060662 ◽

2021 ◽

Vol 11 (6) ◽

pp. 662

Author(s):

J. M. Ramirez-de-Arellano ◽

A. Fransuani Jiménez G. ◽

L. F. Magaña

Keyword(s):

Molecular Dynamics ◽

Boron Nitride ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Atmospheric Pressure ◽

Catalytic Effect ◽

Hexagonal Boron Nitride ◽

The Other ◽

Adsorption Of Co2 ◽

Dynamics Simulations

We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule.

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Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

Frontiers in Chemistry ◽

10.3389/fchem.2021.796695 ◽

2021 ◽

Vol 9 ◽

Author(s):

Kai Ren ◽

Ruxin Zheng ◽

Junbin Lou ◽

Jin Yu ◽

Qingyun Sun ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

2D Materials ◽

Type I ◽

Two Dimensional ◽

Visible Light Region ◽

Light Emitting ◽

Light Emitting Devices ◽

Light Region ◽

Vdw Heterostructure

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

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Carbon monoxide interactions with pure and doped B11XN12 (X = Mg, Ge, Ga) nano-clusters: a theoretical study

RSC Advances ◽

10.1039/c5ra12571e ◽

2015 ◽

Vol 5 (110) ◽

pp. 90621-90631 ◽

Cited By ~ 26

Author(s):

Alireza Soltani ◽

Masoud Bezi Javan

Keyword(s):

Carbon Monoxide ◽

Optical Properties ◽

Dft Calculations ◽

Theoretical Study ◽

Co Adsorption ◽

Electronic And Optical Properties ◽

Nano Cluster

The influence of CO adsorption on the electronic and optical properties of the B11XN12 nano-cluster has been studied by DFT calculations.

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Mechanisms of Methanol Synthesis from Carbon Dioxide and from Carbon Monoxide at Atmospheric Pressure over Cu/ZnO

Journal of Catalysis ◽

10.1006/jcat.1995.1306 ◽

1995 ◽

Vol 157 (2) ◽

pp. 403-413 ◽

Cited By ~ 116

Author(s):

S. Fujita ◽

M. Usui ◽

H. Ito ◽

N. Takezawa

Keyword(s):

Carbon Dioxide ◽

Carbon Monoxide ◽

Methanol Synthesis ◽

Atmospheric Pressure

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Structural, electronic and optical properties of the Zn0.5V0.5S in three phases

Modern Physics Letters B ◽

10.1142/s0217984916503565 ◽

2016 ◽

Vol 30 (29) ◽

pp. 1650356

Author(s):

Zhu-Hua Yin ◽

Jian-Min Zhang

Keyword(s):

Optical Properties ◽

First Principles Calculation ◽

Index Formula ◽

Ultraviolet Region ◽

Good Prospect ◽

Electronic And Optical Properties ◽

Half Metal ◽

Ultraviolet Range ◽

Spin Polarized ◽

Trigonal Structure

The structural, electronic and optical properties of the [Formula: see text], [Formula: see text] and [Formula: see text] are studied by the spin-polarized first-principles calculation. The [Formula: see text] and [Formula: see text] are metals in tetragonal structures, while the [Formula: see text] in trigonal structure is half-metal with 100% spin polarization. The [Formula: see text] has the biggest static dielectric constant [Formula: see text] and static refractive index [Formula: see text], which may be ascribed to the highest crystal symmetry. The maximum absorption peaks of the [Formula: see text], [Formula: see text] and [Formula: see text] are located about 44 eV in the ultraviolet region, indicating these materials have good prospect for optoelectronic materials in the ultraviolet range.

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