The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study.
The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study.
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DOI：
10.1098/rsta.2011.0592
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发表时间：
2013-07-13
期刊：
影响因子：
--
通讯作者：
de Leeuw NH
中科院分区：
文献类型：
--
作者：
Downing CA;Ahmady B;Catlow CR;de Leeuw NH
目前还没有共识来解释类地行星上大量存在的水，但建议的来源包括行星形成后从母分子云直接吸附氢，以及通过类地行星带外的彗星或小行星输送含水物质。另一种观点是，水可能直接吸附在行星形成过程中涉及的星际尘埃颗粒上。在这项工作中，我们使用电子结构计算的基础上的密度泛函理论，调查和比较的块体和{010}表面结构的镁和铁的硅酸盐矿物橄榄石，即镁橄榄石和铁橄榄石，分别。我们还报告了我们的结果原子氢在矿物表面的吸附，在那里我们的计算表明，有没有激活障碍原子氢在这些表面的吸附。此外，不同的表面位点激活原子以在同一表面上形成吸附的氢化物或以羟基形式的质子物种，这表明这些矿物表面可能在氢原子的固定和反应中充当催化位点以形成二氢气体或水分子。
There is no consensus as yet to account for the significant presence of water on the terrestrial planets, but suggested sources include direct hydrogen adsorption from the parent molecular cloud after the planets’ formation, and delivery of hydrous material via comets or asteroids external to the zone of the terrestrial planets. Alternatively, a more recent idea is that water may have directly adsorbed onto the interstellar dust grains involved in planetary formation. In this work, we use electronic structure calculations based on the density functional theory to investigate and compare the bulk and {010} surface structures of the magnesium and iron end-members of the silicate mineral olivine, namely forsterite and fayalite, respectively. We also report our results on the adsorption of atomic hydrogen at the mineral surfaces, where our calculations show that there is no activation barrier to the adsorption of atomic hydrogen at these surfaces. Furthermore, different surface sites activate the atom to form either adsorbed hydride or proton species in the form of hydroxy groups on the same surface, which indicates that these mineral surfaces may have acted as catalytic sites in the immobilization and reaction of hydrogen atoms to form dihydrogen gas or water molecules.
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