ORCID Profile
0000-0002-4639-5576
Current Organisation
Monash University
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Publisher: AIP Publishing
Date: 11-09-2023
DOI: 10.1063/5.0149502
Publisher: Elsevier
Date: 2023
Publisher: American Chemical Society (ACS)
Date: 27-06-2023
Publisher: American Chemical Society (ACS)
Date: 23-08-2018
Publisher: Elsevier BV
Date: 12-2021
Publisher: American Chemical Society (ACS)
Date: 29-12-2021
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.
Publisher: American Chemical Society (ACS)
Date: 15-12-2021
Publisher: Elsevier
Date: 2017
Publisher: Frontiers Media SA
Date: 25-01-2023
DOI: 10.3389/FPHY.2023.1105194
Abstract: Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surfaces due to impact of low energy (1–100 eV) hydrogen and deuterium atoms over the range of 0 o −85 o angle of incidence at 300 K surface temperature were investigated by atomistic computational methods. Classical molecular dynamics simulations were performed with improved reactive bond-order force field (ReaxFF) potentials that include long-range polarization effects. In addition to probabilities of surface processes, the energy and angular spectra of ejected particles were obtained. Comparison of these results with those previously obtained on pristine lithium surfaces indicates the importance of saturation of the Li surface and near-surface region with hydrogen. We show that such saturation, which is typical in both laboratory and fusion device experiments with lithium coating of the plasma-facing surfaces, significantly changes the surface processes with hydrogen irradiation in the understudied low-energy region of impact energies.
Publisher: Elsevier BV
Date: 03-2020
Publisher: Elsevier
Date: 2023
Publisher: Elsevier BV
Date: 11-2017
Publisher: Elsevier BV
Date: 10-2021
Publisher: IOP Publishing
Date: 15-06-2023
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.
No related grants have been discovered for Swarit Dwivedi.