Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules

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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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)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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edoc DOI:
Last Modified:24 Apr 2017 09:31
Deposited On:27 Jun 2016 13:20

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