Al-Hamdani, Yasmine S. and Alfe, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos. (2016) Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules. Journal of Chemical Physics, 144 (15). p. 154706.
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Official URL: http://edoc.unibas.ch/43412/
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Abstract
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the interaction of environmentally and industrially relevant molecules such as water with these materials. Taking inspiration from advances in hybridising graphene and h-BN, we explore using density functional theory, the dissociation of water, hydrogen, methane, and methanol on graphene, h-BN, and their isoelectronic doped counterparts: BN doped graphene and C doped h-BN. We find that doped surfaces are considerably more reactive than their pristine counterparts and by comparing the reactivity of several small molecules, we develop a general framework for dissociative adsorption. From this a particularly attractive consequence of isoelectronic doping emerges: substrates can be doped to enhance their reactivity specifically towards either polar or non-polar adsorbates. As such, these substrates are potentially viable candidates for selective catalysts and membranes, with the implication that a range of tuneable materials can be designed. Published by AIP Publishing.
Faculties and Departments: | 05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld) |
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UniBasel Contributors: | von Lilienfeld, Anatole |
Item Type: | Article, refereed |
Article Subtype: | Research Article |
Publisher: | AIP Publishing |
ISSN: | 0021-9606 |
e-ISSN: | 1089-7690 |
Note: | Publication type according to Uni Basel Research Database: Journal article |
Language: | English |
Identification Number: |
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edoc DOI: | |
Last Modified: | 24 Apr 2017 09:31 |
Deposited On: | 27 Jun 2016 13:20 |
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