Abdelkader Kara

Abdelkader Kara

University of Central Florida

H-index: 42

North America-United States

Professor Information

University

University of Central Florida

Position

___

Citations(all)

10103

Citations(since 2020)

3353

Cited By

8202

hIndex(all)

42

hIndex(since 2020)

25

i10Index(all)

117

i10Index(since 2020)

57

Email

University Profile Page

University of Central Florida

Research & Interests List

Computational materials science

2D materials

Energy Storage

Nano-Catalysts

Self Learning KMC

Top articles of Abdelkader Kara

Predicting adsorption energies and the physical properties of H, N, and O adsorbed on transition metal surfaces: A machine learning study

We present a machine learning study utilizing the Hierarchically Interacting Particle Neural Network to predict the adsorption properties of atomic H, N, and O on various single metal and bimetallic single crystal FCC surfaces. Our trained HIP-NN models directly predict, from atomic species and coordinates of the clean surface, and initial adsorption site, adsorption energies with a MAE of 0.08 eV to 0.16 eV, adsorption heights with a MAE of 0.08 Å to 0.09 Å, and a buckling of the first layer of the substrate with a MAE of 0.07 Å to 0.12 Å, illustrating that a neural network can calculate the physical properties of a surface/adsorbate system along with adsorption energy. Our MAEs for adsorption energy also compare favorably with MAEs presented by other works predicting the adsorption energies of H, N, and O. We also demonstrate that while HIP-NN can predict on these systems without explicit periodic boundary …

Authors

Walter Malone,Abdelkader Kara

Journal

Surface Science

Published Date

2023/5/1

Locally strained hexagonal boron nitride nanosheets quantified by nanoscale infrared spectroscopy

Defect engineering in two-dimensional materials expands the realm of their applications in catalysis, nanoelectronics, sensing, and beyond. As limited tools are available to explore nanoscale functional properties in non-vacuum environments, theoretical modeling provides some invaluable insight into the effect of local deformations to deepen the understanding of experimental signals acquired by nanoscale chemical imaging. We demonstrate the controlled creation of nanoscale strained defects in hexagonal boron nitride (h-BN) using atomic force microscopy and infrared (IR) light under an inert environment. Nanoscale IR spectroscopy reveals the broadening of the in-plane phonon (E1u) mode of h-BN during defect formation while density functional theory-based calculations and molecular dynamics provide quantification of the tensile and compressive strain in the deformation.

Authors

Fernand E Torres-Davila,Chance Barrett,Michael Molinari,Muhammad Sajid,Ari P Seitsonen,Abdelkader Kara,Laurene Tetard

Journal

Nanoscale

Published Date

2023

Loss of C4 rotational symmetry in pristine and functionalized FePc on reactive metals: Rh (1 1 1) and Ru (0 0 0 1)

The aim of this work is to use spin polarized density functional theory (DFT) to explore how functionalizing the periphery of FePc with F atoms affects its adsorption properties on reactive metals, specifically Rh and Ru. The results show that the interaction between FePc and the substrates is of chemisorption nature, which leads to a reduction in symmetry of the original four-fold rotational symmetry of FePc to C2 or lower. The symmetry reduction has a mixed electronic and geometric character, caused by the breakup of degenerate d xz a n d d yz orbitals, as well as the incommensurability between molecule and surface symmetries. Introducing fluorine to FePc weakens the interaction between the Ru (Rh) substrates and the organic part of the molecule, resulting in a C2 rotational symmetry reduction. Furthermore, this functionalization enhances the charge transfer to the molecule, which could be of interest to electronic …

Authors

Meysoun Jabrane,Mohamed El Hafidi,Moulay Youssef El Hafidi,Abdelkader Kara

Journal

Chemical Physics

Published Date

2023/8/1

Structural properties of Bi/Au (110)

Atomically thin bismuth films (2D Bi) are becoming a promising research area due to their unique properties and their wide variety of applications in spintronics, electronic and optoelectronic devices. We report on the structural properties of Bi on Au (110), explored by low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. At a Bi coverage lower than one monolayer (1 ML) various reconstructions are observed, we focus on Bi/Au (110)-c (2× 2) reconstruction (at 0.5 ML) and Bi/Au (110)-(3× 3) structure (at 0.66 ML). We propose models for both structures based on STM measurements and further confirm by DFT calculations.

Authors

Egzona Neziri,Wei Zhang,Alexander Smogunov,Andrew J Mayne,Abdelkader Kara,Yannick J Dappe,Hamid Oughaddou

Journal

Nanotechnology

Published Date

2023/3/20

Effects of monolayer and bilayer silica films on Fe-Phthalocyanine adsorption properties

We explore the adsorption properties of Fe-Phthalocyanine (FePc) molecule at various configurations of silica films supported by Ru(0001) and report on the geometric, electronic and magnetic features of the energetically preferred structures to fully understand the influence of the silica films on the adsorption properties of the FePc molecule. The investigation is carried out with the use of density of functional theory calculations and the self-consistent inclusion of van der Waals interaction. In addition, Oxygen atoms are added to govern the atomic structure of the silica overlayers on the surface. Our results show that both FePc/silica thin film systems exhibit both physisorption and chemisorption simultaneously. In addition, the FePc molecule on each substrate undergoes a symmetry reduction driven by mismatch with the substrates' symmetry as well as the breakup of the degenerate orbitals of Fe.

Authors

Meysoun Jabrane,Mohamed El Hafidi,Mohamed Youssef El Hafidi,Muhammad Sajid,Abdelkader Kara

Journal

The European Physical Journal Applied Physics

Published Date

2023

Insight into the effect of alloying on the adsorption of benzene on Ag (100) surface: DFT calculations

Heterogeneous catalysis, molecular sensors, and photovoltaics all rely on the interfaces between organic molecules and metal surfaces. Here, we study the adsorption of benzene on Ag(100) surface doped by Aun, Pdn, Ptn(n= 1–4), Au2Pd2, Au2Pt2 and Pd2Pt2 using density-functional theory (DFT), with the inclusion of van der Waals interactions, and compare with available computational and experimental result. The calculated quantities reveal that the interaction strength of Benzene with the surface gradually increases when it is doped by Pd or Pt atoms, showing a change in the nature of the interaction, from physisorption to chemisorption. We found that with surface allowing, one can tune the interaction strength. The charge transfer was found to occur from the molecule to the clean and doped surfaces with Au atoms and from the doped surface with Pd to the molecule. The redistribution of charge density …

Authors

S Moussadeq,M Jabrane,A Benbella,I Matrane,M Badawi,S Lebègue,A Kara,M Mazroui

Journal

Surface Science

Published Date

2023/8/1

Rational design of septenary high-entropy alloy for direct ethanol fuel cells

Promoting C–C bond cleavage of ethanol by a complete 12-electron (12e) ethanol oxidation reaction (EOR) is a grand challenge for the development of highly efficient direct ethanol fuel cells (DEFCs). Most state-of-the-art catalysts only implement the EOR in an incomplete 4e or 2e pathway because of the poisoning of the catalysts by strongly adsorbed CO, leading to the poor output performance and low cell efficiency of DEFCs. Herein, a septenary PtPdFeCoNiSnMn high-entropy alloy (PtPd HEA) with a PtPd-rich surface but super-low platinum group metals loading was developed. We identified and proved the functions of each element in the PtPd HEA. The DEFCs assembled with the PtPd HEA (0.12 mgPtPd.cm−2) achieved a maximum power density of 0.72 W cm−2 and a durable operation for 1,200 h, which outperforms state-of-the-art catalysts for DEFCs. This work will be a design principle for nanostructured …

Authors

Jinfa Chang,Guanzhi Wang,Cheng Li,Yaqi He,Yuanmin Zhu,Wei Zhang,Muhammad Sajid,Abdelkader Kara,Meng Gu,Yang Yang

Journal

Joule

Published Date

2023/3/15

DFT study of CO adsorption on Ag8M and Ag14M clusters (M = Au, Pd, Pt)

In this study, we use and compare the GGA (PBE), GGA+ vdw (optB88) and meta-GGA (SCAN+ rVV10) functionals to systematically investigate the adsorption of CO on the bimetallic Ag 8 M and Ag 14 M (M= Au, Pd, Pt) clusters. We explore how such adsorption process of CO on size-selected gas phased clusters is affected by its size and alloying as small bimetallic clusters have distinctive catalytic properties compared to its bulk counterpart. To determine the preferred adsorption site of CO, we compute adsorption energies on different adsorption sites for the bimetallic clusters and examine how it depends on the choice of functionals. We demonstrate the effect of CO adsorption on the electronic properties of these bimetallic clusters. The preferred site of CO is analyzed using Bader charge analysis to study its interaction with the bimetallic clusters and how it changes depending on the size and composition of the …

Authors

Nusaiba Zaman,Abdelkader Kara

Journal

APS March Meeting Abstracts

Published Date

2023

Professor FAQs

What is Abdelkader Kara's h-index at University of Central Florida?

The h-index of Abdelkader Kara has been 25 since 2020 and 42 in total.

What are Abdelkader Kara's research interests?

The research interests of Abdelkader Kara are: Computational materials science, 2D materials, Energy Storage, Nano-Catalysts, Self Learning KMC

What is Abdelkader Kara's total number of citations?

Abdelkader Kara has 10,103 citations in total.

What are the co-authors of Abdelkader Kara?

The co-authors of Abdelkader Kara are Tapio Ala-Nissila, Talat S Rahman, Guy Le Lay, Fausto Sirotti, Lok Lew Yan Voon, Silvan Roth.

Co-Authors

H-index: 61
Tapio Ala-Nissila

Tapio Ala-Nissila

Aalto-yliopisto

H-index: 58
Talat S Rahman

Talat S Rahman

University of Central Florida

H-index: 58
Guy Le Lay

Guy Le Lay

Aix-Marseille Université

H-index: 49
Fausto Sirotti

Fausto Sirotti

École Polytechnique

H-index: 30
Lok Lew Yan Voon

Lok Lew Yan Voon

University of West Georgia

H-index: 18
Silvan Roth

Silvan Roth

École Polytechnique Fédérale de Lausanne

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