2018年2月13日 · Using d. functional (DFT) calcns., we propose realistic models of γ-alumina (110) and (100) surfaces accounting for hydroxylation/dehydroxylation processes induced by temp. effects. The vibrational anal., based on DFT calcns., leads to an accurate assignment of the OH stretching frequencies obsd. by IR spectroscopy.

2021年4月15日 · In this work, the redispersion of Pt on γ-Al 2 O 3 surface was studied via molecular simulation based on the density functional theory (DFT). The redispersion process was divided into two steps, the evaporation of Pt atom from the Pt cluster and the capture of Pt species over the Al 2 O 3 surface.

2011年9月1日 · Using DFT with GGA-PW91 exchange-correlation functional, the adsorption of one monolayer of Pd and Cu metals (separately) over stoichiometric α-Al 2 O 3 (0001) surface was found to be of similar energy (0.9–1.0 J/m 2) with the metal atoms preferring to …

2013年12月15日 · The stable adsorption sites of Ni atoms supported on the surface of α-Al 2 O 3 (0 0 0 1) were investigated through the quantum chemistry computation based on density functional theory (DFT). It was found that there exist only three kinds of stable adsorption sites on this surface, and the oxygen three-fold vacant site is the preferential ...

2004年2月3日 · The atomistic mechanism of the initial atomic layer deposition (ALD) reaction of trimethylaluminum [Al(CH 3) 3, TMA] on octadecyltrichlorosilane (OTS)-based self-assembled monolayers (SAMs) with different functional termination groups was investigated using density functional theory (DFT).

The loosened neighboring Al III –O A bonds match this activation. This activation of O suggests the existence of an important source of the reactive O during the Fe catalytic oxidation of CO processes. Examination of the stable (110) surface of γ-alumina reveals that there are three different types of sites available to host a single Fe atom.

2023年8月25日 · In this work, the interaction of the surface of γ-Al2O3(110) with NO and H2 was studied using density functional theory calculations. Free γ-Al2O3(110) adsorbs NO and binds H atoms, but repels the H2 molecule. A triplet of low-coordinated OII–AlIII–OII atoms provides the catalytic activity of γ-Al2O3(110) al

2022年1月18日 · 周期密度泛函理论 (DFT) +U 计算用于研究过渡金属 Co3+ 和 Ni3+ 阳离子替代 γ-Al2O3 (110) 表面的 Al3+ 阳离子的表面性质。 发现一个Al3+ 被Co3+ 和Ni3+ 取代的取代能分别为-61 和-57 kJ/mol。

本研究分别基于 Ouyang、Pinto 和 Digne 等人提出的三种不同的 γ-Al2O3 周期模型以及它们与 Al 基体可能的取向关系构建了 γ-Al2O3/Al 界面超晶胞。 使用DFT 计算计算晶格偏移应变、界面能、粘附功和分离功。

In this study, we take the latter approach to investigate γ-alumina treated at various temperatures (300, 500 and 700 °C, designated Al2O3-300, Al2O3-500 and Al2O3-700, respectively), and propose a unifying structural model, supported by DFT calculations, for …