Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces
Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces
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从头开始深入了解 H2、H2O 和 O2 分子与金刚石表面之间的相互作用机制
DOI：
10.1016/j.carbon.2022.07.056
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发表时间：
2022
期刊：
影响因子：
10.9
通讯作者：
M. Righi
中科院分区：
文献类型：
--
作者：
N. V. Tran;M. Righi
金刚石具有优异的化学、物理和摩擦学性能，使其在从生物医学到摩擦学的众多应用中具有吸引力。然而，材料与空气中存在的分子（如氧气，氢气和水）的反应可能会显着改变薄膜的电子和摩擦学特性。在这项研究中，我们进行了几次密度泛函理论计算，以构建这些分子在最相关的金刚石表面上的吸附能和解离势垒的数据库，包括C（111），C（001）和C（110）。讨论了吸附构型、反应路径、活化能及其对金刚石表面结构的影响。结果表明，吸附能与表面能之间存在较强的相关性。此外，我们发现，这些金刚石表面上的氧分子的解离过程可以显着改变的表面形貌，并可能影响金刚石薄膜的摩擦学性能。这些发现有助于推进基于金刚石的器件和耐磨涂层的开发和优化。
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air, such as oxygen, hydrogen, and water, could significantly change the electronic and tribological properties of the films. In this study, we performed several density functional theory calculations to construct a database for the adsorption energies and dissociation barriers of these molecules on the most relevant diamond surfaces, including C(111), C(001), and C(110). The adsorption configurations, reaction paths, activation energies, and their influence on the structure of diamond surfaces are discussed. The results indicate that there is a strong correlation between adsorption energy and surface energy. Moreover, we found that the dissociation processes of oxygen molecules on these diamond surfaces can significantly alter the surface morphology and may affect the tribological properties of diamond films. These findings can help to advance the development and optimization of devices and antiwear coatings based on diamond.
影响因子：
10.9
作者：
Latorre, Carlos Ayestaran;Ewen, James P.;Righi, M. C.
通讯作者：
Righi, M. C.
影响因子：
17.1
作者：
Hussein, Haytham E. M.;Maurer, Reinhard J.;Macpherson, Julie V.
通讯作者：
Macpherson, Julie V.