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Metal Oxide Semiconductors: Synthesis, Structure, and Applications

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Dr. Stephane Kenmoe

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Department of Theoretical Chemistry, University of Duisburg-Essen, Universitätsstr. 2, D-45141 Essen, Germany
Interests: oxides; electronic structure; surfaces; heterogeneous; catalysis; solvation; dynamics

Special Issue Information

Dear Colleagues,

We are delighted to invite you to contribute to the Special Issue “Metal Oxide Semiconductors: Synthesis, Structure, and Applications”. Oxides find applications in many areas of technological relevance. This stems from their abundance and their many beneficial properties (structural, electronic, magnetic, etc.) which make them potential candidates for many applications.

This Special Issue is dedicated to recent developments in the synthesis of oxidic materials, their relationship with synthesis routes, their structure (e.g., at the electronic level), and their performance in operando. This Special issue aims to report on efficient characterization techniques, both at theoretical and experimental levels, of different class of oxides, including bulk and material systems with low dimensions (2D, 1D, and 0D), that allow a rational design of, and provide fundamental insights into, key properties governing their performance in operando.

In this Special Issue, original research articles, communications, and reviews are welcome. Research areas may include (but are not limited to) the following: surface science, heterogeneous catalysis, energy conversion, electronics, optoelectronics, spintronics, corrosion, environmental science, and tribology.

I look forward to receiving your contributions.

Dr. Stephane Kenmoe
Guest Editor

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Keywords

metal oxides
synthesis
characterization
structure
spectroscopy
operando
electronics
optics
catalysis
energy conversion

Published Papers (2 papers)

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14 pages, 779 KiB

Open AccessArticle

Quantitative Analysis of the Synergy of Doping and Nanostructuring of Oxide Photocatalysts

by Nicola Seriani, Paola Delcompare-Rodriguez, Dhanshree Pandey, Abhishek Kumar Adak, Vikram Mahamiya, Carlos Pinilla and Hala J. El-Khozondar

Materials 2024, 17(14), 3460; https://doi.org/10.3390/ma17143460 - 12 Jul 2024

Viewed by 321

Abstract

In this paper, the effect of doping and nanostructuring on the electrostatic potential across the electrochemical interface between a transition metal oxide and a water electrolyte is investigated by means of the Poisson–Boltzmann model. For spherical nanoparticles and nanorods, compact expressions for the limiting potentials at which the space charge layer includes the whole semiconductor are reported. We provide a quantitative analysis of the distribution of the potential drop between the solid and the liquid and show that the relative importance changes with doping. It is usually assumed that high doping improves charge dynamics in the semiconductor but reduces the width of the space charge layer. However, nanostructuring counterbalances the latter negative effect; we show quantitatively that in highly doped nanoparticles the space charge layer can occupy a similar volume fraction as in low-doped microparticles. Moreover, as shown by some recent experiments, under conditions of high doping the electric fields in the Helmholtz layer can be as high as 100 mV/Å, comparable to electric fields inducing freezing in water. This work provides a systematic quantitative framework for understanding the effects of doping and nanostructuring on electrochemical interfaces, and suggests that it is necessary to better characterize the interface at the atomistic level. Full article

(This article belongs to the Special Issue Metal Oxide Semiconductors: Synthesis, Structure, and Applications)

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12 pages, 1833 KiB

Open AccessArticle

Adsorption Behaviour of Pb and Cd on Graphene Oxide Nanoparticle from First-Principle Investigations

by Preslie Sala Nianga-Obambi, Dick Hartmann Douma, Anne Justine Etindele, Abdulrafiu Tunde Raji, Brice Rodrigue Malonda-Boungou, Bernard M’Passi-Mabiala and Stephane Kenmoe

Materials 2024, 17(12), 2831; https://doi.org/10.3390/ma17122831 - 10 Jun 2024

Viewed by 458

Abstract

Graphene oxide (GO) is considered as a promising adsorbent material for the removal of metal from aqueous environments. Here, we have used the density functional theory (DFT) approach and a combination of parameters to characterise the interactions of GO with lead (Pb) and [...] Read more.

{Pb}^{0}

{Cd}^{0}

) and charged (

{Pb}^{2 +}

{Cd}^{2 +}

) atoms adsorbed on the GO nanoparticle of the chemical formula

C_{30}

H_{14}

O_{15}

. We show that a single charged metal ion binds more strongly than a neutral atom of the same type. Moreover, to determine the possibility of multiple adsorptions of the GO nanoparticle, two metal atoms of the same species were co-adsorbed on its surface. We found a site-dependent adsorption energy such that when two atoms of the same specie are adsorbed at sites

S_{i}

and

S_{j}

, the binding energy per atom depends on whether one of the two atoms is adsorbed firstly on the

S_{i}

S_{j}

sites. Furthermore, the binding energy per atom for the two co-adsorbed atoms of the same specie (i.e., neutral or charged) is less than the binding energy of a singly adsorbed atom. This suggests that atoms may become less likely to be adsorbed on the GO nanoparticle when their concentration increases. We adduce the origin of this observation to be interplay between the metal–metal interaction on the one hand and GO–metal on the other, with the former resulting in less binding for the charged adsorbed metals in particular, due to repulsive interaction between two positively charged ions. The frontier molecular orbitals analysis and the calculated global reactivity descriptors of the respective GO–metal complexes revealed that all the GO–metal complexes have a smaller HOMO–LUMO gap (HLG) relative to that of pristine metal-free GO nanoparticle. This may indicate that although the GO–metal complexes are stable, they are less stable compared to metal-free GO nanoparticles. The negative values of the chemical potentials obtained for all the GO–metal complexes further confirm their stability. Our work differs from previous experimental studies in that those lacked details of the interaction mechanisms between GO, Pb and Cd, as well as previous theoretical studies which used limited numbers of parameters to characterise the GO–metal interactions. Rather, we present a set of parameters or descriptors which provide comprehensive physical and electronic characterisation of GO–metal systems as obtained via the DFT calculations. These parameters, along with those reported in previous studies, may find applications in rational design and high-throughput screening of graphene-based materials for water purification, as an example. Full article

(This article belongs to the Special Issue Metal Oxide Semiconductors: Synthesis, Structure, and Applications)

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