Abbas H. Abo Nasria

Abbas H. Abo Nasria

University of Kufa

H-index: 3

Asia-Iraq

About Abbas H. Abo Nasria

Abbas H. Abo Nasria, With an exceptional h-index of 3 and a recent h-index of 3 (since 2020), a distinguished researcher at University of Kufa, specializes in the field of density function theory, hartly fock, theoretical physics.

His recent articles reflect a diverse array of research interests and contributions to the field:

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

Computational analysis of CdS monolayer nanosheets for gas-sensing applications

A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response

Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications

Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study

THEORETICAL INVESTIGATION OF A P-DOPED (AL8C9) MONOLAYER FOR DETECTING TOXIC GAS MOLECULES SELECTIVELY.

DENSITY FUNCTIONAL THEORY STUDY: ADSORPTION OF SMALL GAS MOLECULES ON ALUMINIUM PHOSPHORENE MONOLAYER.

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN) 21 Using Density Functional Theory

Abbas H. Abo Nasria Information

University

University of Kufa

Position

-faculty of sceince

Citations(all)

36

Citations(since 2020)

34

Cited By

11

hIndex(all)

3

hIndex(since 2020)

3

i10Index(all)

1

i10Index(since 2020)

1

Email

University Profile Page

University of Kufa

Abbas H. Abo Nasria Skills & Research Interests

density function theory

hartly fock

theoretical physics

Top articles of Abbas H. Abo Nasria

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

Authors

Warood Kream Alaarage,Abbas H Abo Nasria,Tamadhur Alaa Hussein,Hamid Ibrahim Abbood

Journal

RSC advances

Published Date

2024

We utilised first-principles computations based on density functional theory to investigate the optical and electronic properties of bilayer CdS before and after the adsorption of gas molecules. Initially, we examined four candidate adsorption sites to determine the best site for adsorbing CO, CO2, SO2, H2S, and SO. In order to achieve the optimal adsorption configurations, we analysed the adsorption energy, distance, and total charge. Our findings reveal that the CdS bilayer forms a unique connection between the O and Cd atoms, as well as the S and Cd atoms, which renders it sensitive to SO2, H2S, and SO through chemical adsorption, and CO and CO2 through strong physical adsorption. The adsorption of gas molecules enhances the optical properties of the CdS bilayer. Consequently, the CdS bilayer proves to be a highly efficient gas sensor for SO2, H2S, and SO gases.

Computational analysis of CdS monolayer nanosheets for gas-sensing applications

Authors

Warood Kream Alaarage,Abbas H Abo Nasria,Heider A Abdulhussein

Journal

The European Physical Journal B

Published Date

2023/10

The pollution of the atmospheric environment has significantly increased due to the rapid growth of population and industrial development. To prevent environmental disasters caused by such deterioration, it is imperative to control and monitor such pollutants. This study investigates the structural, electronic, and optical characteristics of the CdS monolayer nanosheets, and evaluates their gas adsorption behavior for various gas molecules (CO2, SO2, H2S, CO, and SO) using DFT calculations. SO2, H2S, and CO are found to show weak adsorption suggesting the physisorption behavior, whereas CO2 and SO adsorption systems are found to undergo chemical adsorption on the CdS surface, suggesting it as a promising sensing material for the latter gasses. The electronic structure and geometrical positions of the gas molecules on monolayer CdS surface have been analyzed, revealing a significant alteration in the …

A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response

Authors

Warood Kream Alaarage,Abbas H Abo Nasria,Adel H Omran Alkhayatt

Journal

Computational and Theoretical Chemistry

Published Date

2023/9/1

In this study first-principles calculations based on density functional theory (DFT) were performed to study the nature of the electronic and optical characteristics of the gases CO2, CO, H2S, SO, and SO2 adsorption on indium phosphate InP bilayer surface. Four initial adsorption sites were chosen to investigate the more effective and sensitive adsorption location for the adsorbed gases. Our findings indicate that the adsorption of CO2 gas exhibits a physical nature, in contrast to the chemical nature gases. Delocalized electrons are observed in the interlayer region in the ELF of CO2 on the InP bilayer. This result suggests the absence of a chemical bond between the CO2 gas molecule and the InP bilayer. According to an analysis, a gas molecule's adsorption might be influenced by InP bilayer's optical properties. Overall, the calculations demonstrate an excellent potential of InP bilayer to act as a gas sensor for …

Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications

Authors

Tamadhur Alaa Hussein,Warood Kream Alaarage,Heider A Abdulhussein,Nicola Seriani,Abbas H Abo Nasria

Journal

Computational and Theoretical Chemistry

Published Date

2023/5/1

Toxic gases such as NO, CO, and SO can cause severe environmental problems. Therefore, research efforts on designing sensors for these gases are imperative. In this study, we have used first-principles calculations to unveil the atomic configurations, adsorption properties, electronic structures, and optical characteristics of these poisonous gases on Ga-doped AlN monolayer nanosheets from a physical perspective. Our findings reveal that the configurations, band structure, adsorption energy, and sensitivity of the nanosheets are significantly affected by the dopant (Ga atom). A physosorption is suggested for CO and NO adsoption system while a chemisorption is characterised for SO system on the Ga-site, indicating their potential as filtration and sensing materials for NO, CO, and SO gases. NO and CO systems are found to show similar optical properties, with absorption peaks in the ultraviolet (UV) region. The …

Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study

Authors

Tamadhur Alaa Hussein,Nagham M Shiltagh,Warood Kream Alaarage,Rajaa R Abbas,Rafal A Jawad,Abbas H Abo Nasria

Journal

Results in Chemistry

Published Date

2023/1/1

The adsorption of gaseous molecules (CO2, SO2, and NO2) on the BN bilayer has been examined via density functional theory (DFT) simulations to determine the potential for gas sensor detection. CO2 and NO2 molecules are low physically adsorbed on the BN bilayer with low adsorption energies and visible charge transfer. Wheras SO2 adsorbed on the BN bilayer via strong physical adsorption. As a result, with Ea of −0.3854 eV, −0.532 eV, and −0.3255 eV, these molecules are only mildly bound to a BN bilayer. These findings imply that the BN bilayer cannot be used to detect NO2, SO2, and CO2 as gas sensors. Further, the optical characteristics of the BN bilayer are not significantly altered by the formation of CO2/BN, SO2/BN, and NO2/ BN.

THEORETICAL INVESTIGATION OF A P-DOPED (AL8C9) MONOLAYER FOR DETECTING TOXIC GAS MOLECULES SELECTIVELY.

Authors

LAMIAA ABD ALHUSSEIN WARD,ABBAS H NASRIA

Journal

THEORETICAL & APPLIED SCIENCE Учредители: Теоретическая и прикладная наука

Published Date

2022

The B3LYP functional and 6-31G (d, p) basis set calculations were used to explore the sensitive features of microscopic toxic gas molecules (CO, NO, SO, HCN) on a P-doped (Al8C9) monolayer. These gases are a key cause of environmental degradation. Adsorption energy, adsorption distance, and charge transfer parameters were used to find the best adsorption point among tow adsorption sites: C, and Bridge. These (CO, NO, SO, and HCN) gas molecules are adsorbed on a P-doped (Al8C9) monolayer, according to the adsorption energy and electron localization function data. Our findings further show that there is a significant amount of charge transfer between SO and NO molecules and the P-doped (Al8C9) monolayer after adsorption. This means that a P-doped (Al8C9) monolayer is more vulnerable to NO and SO adsorption than virgin or doped graphene. Furthermore, small gas molecule adsorption will …

DENSITY FUNCTIONAL THEORY STUDY: ADSORPTION OF SMALL GAS MOLECULES ON ALUMINIUM PHOSPHORENE MONOLAYER.

Authors

Fares A Yasseen,Tamadhur Alaa Hussein,Abbas H Abo Nasria

Journal

Theoretical & Applied Science

Published Date

2021

The B3PLYP functional and 6-31G (d, p) basis set calculations were used to investigate the sensitive properties of small toxic gas molecules (CO, CO2, NO, NO2) on an aluminum phosphorene monolayer. These gases, which play a significant role in environmental degradation. Adsorption energy, adsorption distance, and charge transfer parameters all supported us in determining the best adsorption point among three adsorption sites: Center, Al, and Bridge. We may infer from the adsorption energy and electron localization function results that these (CO, CO2, NO and NO2) gas molecules are chemically adsorbed on an aluminum phosphorene monolayer. Our findings also reveal that after adsorption, there is a significant amount of charge transfer between CO molecules and an aluminum phosphorene monolayer. This indicates that an aluminum phosphorene monolayer is more susceptible to CO, CO2, NO and …

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN) 21 Using Density Functional Theory

Authors

Abbas H Abo Nasria,Jamal Slaka

Journal

Journal of Kufa-Physics

Published Date

2020/12/31

The interactions between graphene-like aluminium nitride P (AlN) 21 nano ribbons doped and defect (AlN) 21 Sheet, P (AlN) 21,(AlN) 20-C,(AlN) 19–C 2,(AlN) 20–B,(AlN) 19–B 2, DP (AlN) 20, D-(AlN) 19–C, D-(AlN) 18–C 2, D-(AlN) 19–B, D-(AlN) 18–B 2), molecules and small toxic gas molecules (H 2 S), were built for two different adsorption sites on graphene like aluminum nitride P (AlN) 21, have been done by employing B 3 LYP density functional theory (DFT) with 6-31G (d, p) using Gaussian viw5. 08 package of programs and Nanotube Modeller program (2018), The most stable adsorption configurations, adsorption energies, charge transfers (total Mulliken charge), electronic and band structures are calculated to deeply understand to find the sensitivity of all studied sheets for toxic gas H 2 S. In this research we got the adsorptions of H 2 S on P (AlN) 21,(C) atoms-doped P (AL-N) 20 sheet, DP (Al-N) 20, D-(C) atoms-doped (Al-N) 19 and D-(B) atoms-doped (Al-N) 19,(on atom) with an E ad (-0.468eV),(-0.473 eV),(-0.457 eV),(-0.478 eV) and (-0.454 eV) respectively,(E ad) of H 2 S on the center ring of the P (AL-N) 21,(C) atoms-doped (Al-N) 20 sheet, DP (Al-N) 20 and D-(C, B) atoms-doped (AL-N) 19 sheet are (-0.280 eV),(-0.465 eV),(-0.405 eV),(-0.468 eV) and-0.282 eV) respectively, are weak physisorption, on the other hand, P (AlN) 21 could be a good sensor for H 2 S. However, the adsorptions of H 2 S, on the ((AlN) 20–B,(on atom N and center ring the sheet) are strong chemisorption because the E ad larger than-0.5 eV, due to the strong interaction, the ((AlN) 20–B, could catalyst or activate, through the results that we obtained, which are …

Density functional theory study on the adsorption of AsH3 gas molecule with monolayer (AlN) 21 (including pristine, C, B doped and defective aluminium nitride sheet)

Authors

S Sangavi,N Santhanamoorthi,S Vijayakumar

Journal

Molecular Physics

Published Date

2019/2/16

The graphene-based materials along with the adsorption of alkali metal ions are suitable for energy conversion and storage applications. Hence in the present work, we have investigated the structural and electronic properties of pristine and defected graphene sheet upon the adsorption of alkali metal ions (Li+, Na+, and K+) using density functional theory (DFT) calculations. The presence of vacancies or vacancy defects enhances the adsorption of alkali ions than the pristine sheet. From the obtained results, it is found that the adsorption energy of Li+ on the vacancies defected graphene sheet is higher (3.05 eV) than the pristine (2.41 eV) and Stone–Wales (2.50 eV) defected sheets. Moreover, the pore radius of the pristine and defected graphene sheets are less affected by metal ions adsorption. The increase in energy gap upon the adsorption of metal ions is found to be high in the vacancy defected graphene …

Formation of Fe, Pt and (Pt/Fe) ultra-fine metal nanoparticles in different solution polarity prepared by Nd-YAG pulsed laser

Authors

Sabah M Thahab,Abbas H Abo Nasria,Saja Hussain

Journal

Journal of Physics: Conference Series

Published Date

2020/5/1

Iron (Fe/FeO), Platium (Pt) and (Pt/Fe) ultra Fine (UF) nanoparticles (NPs) were synthesized by pulsed (Q-switched, 1064 doubled frequency-Nd: YAG). The laser ablation of Fe and Pt metal plates has been performed by immersing these metal plates in deionised water (DDW) and ethanol alcohol solvent. The pulsed laser ablation in liquids (PLAL) process preformed with 100 pulse energy of 700 mJ and liquid depth is 5 mm. The formation efficiency of PLAL process was quantified in term of the absorption spectrum peaks and TEM images anlaysis. The absorption spectra of Iron (Fe/FeO, Pt) in DDW reveal a sharp and single peak around (292/363 and 234) nm, respectively, indicates the production of pure and spherical shape of Fe/FeO, Pt UF NPs with an average size in the range of 2-5 nm. While, it was notice absorbance peaks wavelength shifted to the shorter wavelength in ethanol alcohol due to high polarity …

See List of Professors in Abbas H. Abo Nasria University(University of Kufa)

Abbas H. Abo Nasria FAQs

What is Abbas H. Abo Nasria's h-index at University of Kufa?

The h-index of Abbas H. Abo Nasria has been 3 since 2020 and 3 in total.

What are Abbas H. Abo Nasria's top articles?

The articles with the titles of

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

Computational analysis of CdS monolayer nanosheets for gas-sensing applications

A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response

Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications

Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study

THEORETICAL INVESTIGATION OF A P-DOPED (AL8C9) MONOLAYER FOR DETECTING TOXIC GAS MOLECULES SELECTIVELY.

DENSITY FUNCTIONAL THEORY STUDY: ADSORPTION OF SMALL GAS MOLECULES ON ALUMINIUM PHOSPHORENE MONOLAYER.

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN) 21 Using Density Functional Theory

...

are the top articles of Abbas H. Abo Nasria at University of Kufa.

What are Abbas H. Abo Nasria's research interests?

The research interests of Abbas H. Abo Nasria are: density function theory, hartly fock, theoretical physics

What is Abbas H. Abo Nasria's total number of citations?

Abbas H. Abo Nasria has 36 citations in total.

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