Alex Aziz

Alex Aziz
Tohoku University | Tohokudai · Advanced Institute for Materials Research (WPI-AIMR)

PhD Computational Chemistry University of Reading
Working on gaining a fundamental understanding of the role of defects in carbon-based cathodes for Li-air batteries

About

31
Publications
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410
Citations
Introduction
My research utilizes computational chemical methods to investigate and optimize materials for their use in renewable energy applications.

Publications

Publications (31)
Article
Magnesium has attracted a growing interest for its use in various applications, primarily due to its, abundance, lightweight properties and relatively low-cost. However, one major drawback to its widespread use remains its reactivity in aqueous environments, which is poorly understood at the atomistic level. Ab initio density functional theory meth...
Article
Full-text available
γ-Al2O3 nanoparticles promote pyrolytic carbon deposition of CH4 at temperatures higher than 800 °C to give single-walled nanoporous graphene (NPG) materials without the need for transition metals as reaction centers. To accelerate the development of efficient reactions for NPG synthesis, we have investigated early-stage CH4 activation for NPG form...
Article
Luminescent molecular crystals have gained significant research interest for optoelectronic applications. However, fully understanding their structural and electronic relationships in the condensed phase and under external stimuli remains a significant challenge. Here, piezochromism in the molecular crystal 9,10-bis((E)-2-(pyridin-4-yl)vinyl)anthra...
Article
Full-text available
Accelerating materials discovery is the cornerstone of modern technological competitiveness. Yet, the inorganic synthesis of new compounds is often an important bottleneck in this quest. Well-established quantum chemistry and experimental synthesis methods combined with consolidated network science approaches might provide revolutionary knowledge t...
Article
Largely inspired by nature, hierarchical porous materials are attractive for a wide range of applications as they provide a unique combination of transport and interfacial properties. Hierarchical macro-nanoporous metals (HMNPM) are of particular interest due to their high thermal and electrical conductivities, high volumetric macroporosity as well...
Article
Full-text available
Metal-organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of two-dimensional porphyrin-based MOFs, consisting of M-tetrakis(4-carboxyphenyl)porphyrin structures (M-TCPP, wh...
Article
Lead-based perovskites have achieved excellent photovoltaic efficiencies in the last decade, but key intrinsic issues related to their instability and Pb toxicity need to be overcome for their successful commercialization. In this combined experimental–computational study, we investigate the structural and optoelectronic properties of the novel vac...
Preprint
Full-text available
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of two-dimensional (2D) porphyrin-based MOFs, consisting of M tetrakis(4 carboxyphenyl)porphyrin structures (M TCP...
Article
Lead halide perovskites have rapidly emerged as candidate materials for high-performing solar cells, but show serious issues related to long-term stability. Methylammonium (MA) lead perovskites with mixed iodide-bromide compositions, MAPb(I<sub>1- x </sub>Br <sub>x</sub> )<sub>3</sub></sub>, are reported to exhibit improved stability, but the origi...
Article
Full-text available
The sensitivity of NMR to the local environment, without the need for any long-range order, makes it an ideal tool for the characterisation of disordered materials. Computational prediction of NMR parameters can be of considerable help in the interpretation and assignment of NMR spectra of solids, but the statistical representation of all possible...
Article
Semiconducting quaternary chalcogenides with A2ZnBQ4 stoichiometry, where A and B are monovalent and tetravalent metal ions and Q is a chalcogen element (e.g. Cu2ZnSnS4 or CZTS) have recently attracted considerable attention as potential solar-cell absorbers made from abundant and non-toxic elements. Unfortunately, they exhibit relatively poor sunl...
Article
Full-text available
Lattice compression through hydrostatic pressure has emerged as an effective means of tuning the structural and optoelectronic properties of hybrid halide perovskites. In addition to external pressure, the local strain present in solution-processed thin films also causes significant heterogeneity in their photophysical properties. However, an atomi...
Article
We have simulated the ultrahigh-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to 3000 K, are relevant to extreme-temperature applications of ZrC. Mechanisms are identified on a first-principle...
Preprint
Full-text available
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to 3000 K, are relevant to extreme temperature applications of ZrC. Mechanisms are identified on a first principl...
Article
Recent progress in the synthesis of π-conjugated porphyrin arrays of different shapes and dimensionalities motivates us to examine the band structures of infinite (periodic) porphyrin nanostructures. We use screened hybrid density functional theory simulations and Wannier function interpolation to obtain accurate band structures of linear chains, 2...
Article
Photocatalysts based on metal-organic frameworks (MOFs) are very promising due to a combination of high tuneability and convenient porous structure. Introducing porphyrin units within MOFs is a potential route to engineer these natural photosynthesis molecular catalysts into artificial photosynthesis heterogeneous catalysts. Using computer simulati...
Article
Full-text available
Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic conversion of absorbed gases. Herein we discuss how the band edge positions in zeolitic imidazolate frameworks (ZIFs) can be tuned by mixing different imidazole-based linkers within the same structure. We present the band al...
Article
Zeolithische Imidazolat-Gerüste: R. Grau-Crespo, S. Hamad et al. demonstrieren in ihrer Zuschrift auf S. 16246 ff., wie sich die Bandlücken und Bandkantenlagen in zeolithischen Imidazolat-Gerüsten durch die Verwendung von Linkermischungen gezielt einstellen lassen.
Article
Zeolitic Imidazolate Frameworks: In their Communication on page 16012 ff., R. Grau-Crespo, S. Hamad et al. show that using mixed linkers within zeolitic imidazolate frameworks provides a route for tuning their electronic gaps and band edge positions.
Article
Full-text available
Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic conversion of absorbed gases. Herein we discuss how the band edge positions in zeolitic imidazolate frameworks (ZIFs) can be tuned by mixing different imidazole-based linkers within the same structure. We present the band al...
Article
The shandite family of solids, with hexagonal structure and composition A3M2X2 (A = Ni,Co,Rh,Pd; M = Pb,In,Sn,Tl; X = S,Se), has attracted recent research attention due to promising applications as thermoelectric materials. Herein we discuss the electron and phonon transport properties of shandite-structured Ni3Sn2S2, based on a combination of dens...
Article
Full-text available
Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through phen...
Article
Full-text available
This work explores the challenge of making persistent foams in salt water to provide high reflectance. While stable foam is essential in the food industry and in fire fighting, this is the first work aimed at combining foam persistence with reflectance. One application is the use of oceanic foams to increase planetary albedo: extending foam lifetim...

Questions

Question (1)
Question
I have calculated a conductivity tensor of a rhombohedral crystal. I am now trying to convert this tensor to the hexagonal setting. I have been searching on which matrix transformation to use and the method to do this but am still unsure. Any help would be much appreciated.
Thanks
Alex

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Projects

Projects (3)
Project
Development and exploitation of hierarchical macro-nanoporous metals for a broad range of applications such as shape-stabilized phase change materials, boiling, batteries, superhydrophobic surfaces, and more.
Project
We use density functional theory calculations to understand the thermoelectric behaviour of metal chalcogenides with promising applications as thermoelectric materials.
Project
We are using density functional theory calculations to explore the possible application of metal-organic frameworks in the photocatalysis of solar fuel production.