Adri van Duin

Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces

Publisher: AIP Publishing

Date: 11-09-2023

DOI: 10.1063/5.0149502

Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures

Publisher: American Chemical Society (ACS)

Date: 20-02-2020

DOI: 10.1021/ACSANM.0C00042

Role of Bilayer Graphene Microstructure on the Nucleation of WSe₂ Overlayers

Publisher: American Chemical Society (ACS)

Date: 27-06-2023

DOI: 10.1021/ACSNANO.2C12621

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Publisher: American Chemical Society (ACS)

Date: 13-09-2021

DOI: 10.1021/ACS.JCTC.1C00637

Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst

Publisher: Springer Science and Business Media LLC

Date: 17-05-2023

DOI: 10.1038/S41467-023-38506-5

Abstract: Sustainable production of acetic acid is a high priority due to its high global manufacturing capacity and numerous applications. Currently, it is predominantly synthesized via carbonylation of methanol, in which both the reactants are fossil-derived. Carbon dioxide transformation into acetic acid is highly desirable to achieve net zero carbon emissions, but significant challenges remain to achieve this efficiently. Herein, we report a heterogeneous catalyst, thermally transformed MIL-88B with Fe 0 and Fe 3 O 4 dual active sites, for highly selective acetic acid formation via methanol hydrocarboxylation. ReaxFF molecular simulation, and X-ray characterisation results show a thermally transformed MIL-88B catalyst consisting of highly dispersed Fe 0 /Fe(II)-oxide nanoparticles in a carbonaceous matrix. This efficient catalyst showed a high acetic acid yield (590.1 mmol/g cat .L) with 81.7% selectivity at 150 °C in the aqueous phase using LiI as a co-catalyst. Here we present a plausible reaction pathway for acetic acid formation reaction via a formic acid intermediate. No significant difference in acetic acid yield and selectivity were noticed during the catalyst recycling study up to five cycles. This work is scalable and industrially relevant for carbon dioxide utilisation to reduce carbon emissions, especially when green methanol and green hydrogen are readily available in future.

Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C

Publisher: American Chemical Society (ACS)

Date: 15-12-2021

DOI: 10.1021/ACS.JPCLETT.0C02930

Modeling and simulations for 2D materials: a ReaxFF perspective

Publisher: IOP Publishing

Date: 15-06-2023

DOI: 10.1088/2053-1583/ACD7FD

Abstract: Recent advancements in the field of two-dimensional (2D) materials have led to the discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale simulation methods have played a key role in these discoveries. In this review, we provide an overview of the recent progress in ReaxFF force field developments and applications in modeling the following layered and nonlayered 2D materials: graphene, transition metal dichalcogenides, MXenes, hexagonal boron nitrides, groups III-, IV- and V-elemental materials, as well as the mixed dimensional van der Waals heterostructures. We further discuss knowledge gaps and challenges associated with synthesis and characterization of 2D materials. We close this review with an outlook addressing the challenges as well as plans regarding ReaxFF development and possible large-scale simulations, which should be helpful to guide experimental studies in a discovery of new materials and devices.

Technische Universiteit Delft

Location: Netherlands

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Pennsylvania State University

Location: United States of America

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Discovery Projects - Grant ID: DP230103185

Start Date: 2023

End Date: 12-2025

Amount: $529,447.00

Funder: Australian Research Council

Discovery Projects - Grant ID: DP220101952

Start Date: 02-2023

End Date: 02-2026

Amount: $505,000.00

Funder: Australian Research Council

Industrial Transformation Research Hubs - Grant ID: IH220100012

Start Date: 08-2023

End Date: 08-2029

Amount: $5,000,000.00

Funder: Australian Research Council