Mechanism of methanol decomposition on the Cu-Embedded graphene: A DFT study
| Autor: | Ceren Karaman, Aykan Akça, Onur Karaman, Mehmet Lütfi Yola, Nevin Erk, Hassan Karimi-Maleh, Necip Atar, Fatemeh Karimi |
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| Přispěvatelé: | Sabire Yazıcı Fen Edebiyat Fakültesi |
| Rok vydání: | 2023 |
| Předmět: |
Via density
Energy Engineering and Power Technology Photochemistry Catalysis law.invention Degradation Cu-embedded Graphene Adsorption Methanol fuels law Intermediate state O-H bond Molecule Density Functional Theory Chemical decomposition Decomposition reaction Renewable Energy Sustainability and the Environment Chemistry Graphene Methanol Chemical bonds Charge density Methanol Decomposition Reaction Mechanism Condensed Matter Physics Decomposition Density-functional-theory Fuel Technology DFT study Catalyst activity Catalyst poisoning Density difference Carrier concentration Density functional theory Direct methanol fuel cells (DMFC) Reaction intermediates Electron density measurement |
| Zdroj: | International Journal of Hydrogen Energy. 48:6624-6637 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2021.09.028 |
| Popis: | The methanol decomposition reaction has gained substantial attention due to the wide range of applications that its intermediates offer. In this work, methanol (CH3OH) decomposition on Copper-embedded graphene (CuG) surface has been investigated via density functional theory with Grimme-D2 dispersion correction. The charge density of the CuG surface has been analyzed and the redistribution of the electron density of the surface has been represented via the electron density difference (EDD) map. Moreover, the decomposition reaction mechanism of CH3OH on the CuG surface through the cleavage of C–H, O–H and C–O bonds has been investigated in detail. In the initial state, the C–O and O–H bonds of CH3OH have similar activation barriers, thereby the adsorption and degradation mechanism of the intermediate states arising through O–H bond cleavage on the CuG surface has been investigated. In addition, the charge density calculations of the transition state geometries have been conducted and examined with EDD maps. The results have revealed that the previously adsorbed oxygen molecule exhibited high catalytic activity towards O–H decomposition compared to the bare surface. The CuG surface has offered higher activity on the C–H bonds compared to the C–O bonds of the intermediate states generated by CH3OH decomposition. The results revealed that the proposed CuG structure can be utilized as an alternative electrode catalyst that can prevent the CO poisoning issue in direct methanol fuel cells. © 2021 Hydrogen Energy Publications LLC |
| Databáze: | OpenAIRE |
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