Adsorption of formaldehyde on titanium decorated graphene
نویسندگان
چکیده
Abstract This work presents results for the adsorption of formaldehyde molecule on one Ti-graphene layer formed by 32 carbon atoms. Calculations are done under DFT (density functional theory) scope as implemented in Quantum espresso computer code. After equilibrium Ti position above a pristine graphene has been obtained, it is added CH 2 O to obtain configuration entire system. Previously also and was obtained. atom makes bonds with both, oxygen molecule. Adsorption two vacancies discussed.
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ژورنال
عنوان ژورنال: Journal of physics
سال: 2022
ISSN: ['0022-3700', '1747-3721', '0368-3508', '1747-3713']
DOI: https://doi.org/10.1088/1742-6596/2307/1/012034