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DC Field | Value | Language |
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dc.contributor.author | Yu, M | - |
dc.contributor.author | Chen, C | - |
dc.contributor.author | Xing, Z | - |
dc.contributor.author | Jiang, X | - |
dc.date.accessioned | 2024-02-01T15:14:36Z | - |
dc.date.available | 2024-02-01T15:14:36Z | - |
dc.date.issued | 2022-10-14 | - |
dc.identifier | ORCID iD: Mengwei Yu https://orcid.org/0000-0002-6890-9013 | - |
dc.identifier | ORCID iD: Cheng Chen https://orcid.org/0000-0001-7292-9490 | - |
dc.identifier | ORCID iD: Xi Jiang https://orcid.org/0000-0003-2408-8812 | - |
dc.identifier.citation | Yu, M. et al. (2022) 'ReaxFF molecular dynamics simulation of nickel catalysed gasification of cellulose in supercritical water', International Journal of Hydrogen Energy, 48 (1), pp. 123 - 137. doi: 10.1016/j.ijhydene.2022.09.202. | en_US |
dc.identifier.issn | 0360-3199 | - |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/28154 | - |
dc.description.abstract | Copyright © 2022 The Author(s). Reactive force field (ReaxFF) molecular dynamic simulation was performed to elucidate the mechanism of Ni-catalysed supercritical water gasification of cellulose considering the effects of temperature and cellulose to water ratio. Simulations showed that Ni could decrease the activation energy of C–C and C–O bond cleavage, promoting the depolymerisation and ring-opening process of cellulose. The yields of gaseous products increase with the increasing temperature. H2 yield mainly depends on H free radical number, which can be generated from cellulose dehydrogenation and water splitting reactions. These two reactions were promoted on Ni surface, leading to an increase in H2 yield. In the presence of Ni catalyst, water plays a limited role in providing H free radicals to produce H2, while the hydrogen atoms in cellulose are the primary source of H2 generation. Meanwhile, reducing the concentration of could enhance H2 production as the combination of and is a H radical consumption process. Small organic fragments would be absorbed on the Ni surface, where they undergo deoxygenation via the cleavage of C–O bonds, resulting in a decrease in CO and CO2 yields. The increase in water mass fraction would promote the H2 yield as more H radical would be produced due to water splitting reaction. Moreover, the addition of water would occupy the Ni active sites and prevent the adsorption of organic fragments. These dissociative fragments are prone to produce more CO. The carbon deposition on the Ni surface results in the deactivation of the catalyst. Simulation results suggested that carbon deposition and permeation increase with increasing temperature. In contrast, the increase in water mass fraction can favour carbon elimination from the catalyst surface. | en_US |
dc.description.sponsorship | Supercomputing time on ARCHER is provided by the “UK Consortium on Mesoscale Engineering Sciences (UKCOMES)” under the UK Engineering and Physical Sciences Research Council Grant No. EP/R029598/1. This work made use of computational support by CoSeC, the Computational Science Centre for Research Communities, through UKCOMES. | en_US |
dc.format.extent | 123 - 137 | - |
dc.format.medium | Print-Electronic | - |
dc.language | English | - |
dc.language.iso | en_US | en_US |
dc.publisher | Elsevier | en_US |
dc.rights | Copyright © 2022 The Author(s). Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. This is an open access article under the CC BY license (https://creativecommons.org/licenses/by/4.0/). | - |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | cellulose | en_US |
dc.subject | catalytic gasification | en_US |
dc.subject | supercritical water | en_US |
dc.subject | reactive molecular dynamics | en_US |
dc.title | ReaxFF molecular dynamics simulation of nickel catalysed gasification of cellulose in supercritical water | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1016/j.ijhydene.2022.09.202 | - |
dc.relation.isPartOf | International Journal of Hydrogen Energy | - |
pubs.issue | 1 | - |
pubs.publication-status | Published | - |
pubs.volume | 48 | - |
dc.identifier.eissn | 1879-3487 | - |
dc.rights.holder | The Author(s) | - |
Appears in Collections: | Dept of Mechanical and Aerospace Engineering Research Papers |
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FullText.pdf | Copyright © 2022 The Author(s). Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. This is an open access article under the CC BY license (https://creativecommons.org/licenses/by/4.0/). | 3.65 MB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License