Hydrogenous spinel γ-alumina structure

文献情報

出版日 2017-09-22

DOI 10.1039/C7CP04704E

インパクトファクター 3.676

著者

Jinshi Dong, Jun Wang, Lu Shi, Jiaqiang Yang, Jianqiang Wang, Bin Shan

原文を見る

要旨

The structure of γ-Al2O3 is still under debate. Here we report a H spinel structure evolved from pseudo-boehmite. A unit cell with two octahedral cationic vacancies and one bulk H was preferential in terms of calculated Gibbs energy, which was well consistent with experimental data. Bulk H was found to migrate out with elevated temperatures. Through calculating the migration barriers of every step, we observed that the “hopping” step was rate-determining. The hopping rates were further estimated by assuming a Boltzmann distribution of energies, and as a result they increased by 2 to 3 orders of magnitude from 500 °C to 800 °C. This investigation will encourage us to study more uncertainties in material structures.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.