Rangel Eduardo, Magana Luis Fernando, Sansores Luis Enrique
Dept. Materia condensada y criogenia Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, C.P. 04510, México, D. F. (Mexico); Dept. Biotecnología, Escuela Superior de Apan, Universidad Autónoma del Estado de Hidalgo, Carretera Apan-Calpulalpan, Km.8. Chimalpa Tlalayote s/n, Colonia Chimalpa, Apan, Hgo., México. C.P. 43900 (Mexico).
Chemphyschem. 2014 Dec 15;15(18):4042-8. doi: 10.1002/cphc.201402532. Epub 2014 Sep 26.
The interaction of H2 and O2 molecules in the presence of nitrogen-doped graphene decorated with either a palladium or gold atom was investigated by using density functional theory. It was found that two hydrogen molecules were adsorbed on the palladium atom. The interaction of these adsorbed hydrogen molecules with two oxygen molecules generates two hydrogen peroxide molecules first through a Eley-Rideal mechanism and then through a Langmuir-Hinshelwood mechanism. The barrier energies for this reaction were small; therefore, we expect that this process may occur spontaneously at room temperature. In the case of gold, a single hydrogen molecule is adsorbed and dissociated on the metal atom. The interaction of the dissociated hydrogen molecule on the surface with one oxygen molecule generates a water molecule. The competitive adsorption between oxygen and hydrogen molecules slightly favors oxygen adsorption.
利用密度泛函理论研究了在氮掺杂石墨烯上装饰有钯或金原子的情况下，H₂和O₂分子之间的相互作用。研究发现，两个氢分子吸附在钯原子上。这些吸附的氢分子与两个氧分子的相互作用首先通过埃利-里德尔机制生成两个过氧化氢分子，然后通过朗缪尔-欣谢尔伍德机制生成。该反应的势垒能量很小；因此，我们预计这个过程可能在室温下自发发生。在金的情况下，单个氢分子吸附并在金属原子上解离。表面上解离的氢分子与一个氧分子的相互作用生成一个水分子。氧分子和氢分子之间的竞争吸附略微有利于氧的吸附。
