Abstract Aluminum hydrate dehydration interfaces were studied using a van der Waals density functional. The interface configurations investigated here as a first exploration of possible interface geometries, were all found to have a reasonable probability of occurring. From gibbsite/boehmite and boehmite/γ-Al2O3 interface simulation cells, the formation of dehydration-related defects during relaxation was observed. H transfer between hydroxyl groups, and separation of hydroxyl groups and H atoms from the lattice, resulted in the formation of chemisorbed H2O and OH2 groups in gibbsite; in boehmite, the formation of OH2 groups and interstitial H was observed. All interfaces show a transfer of small amounts of charge across the interface. Accumulation of charge in spaces interstitial to the lattice was found to play a role in the dehydration process as well. The present study shows the potential of interface studies for elucidating dehydration pathways at the atomic scale, and offers various starting-points for follow-up studies.

中文翻译：

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水铝石与刚玉、三水铝石与勃姆石、勃姆石与γ-Al2O3 脱水界面的第一性原理研究：能量稳定性、界面电荷效应和脱水缺陷

摘要 使用范德华密度泛函研究了氢氧化铝脱水界面。作为对可能的界面几何形状的第一次探索，这里调查的界面配置都被发现具有合理的发生概率。从三水铝石/勃姆石和勃姆石/γ-Al2O3 界面模拟电池，观察到松弛过程中脱水相关缺陷的形成。羟基之间的氢转移，以及羟基和氢原子从晶格中分离出来，导致三水铝石中化学吸附的H2O和OH2基团的形成；在勃姆石中，观察到 OH2 基团和间隙 H 的形成。所有界面都显示出通过界面的少量电荷转移。发现晶格间隙空间中电荷的积累也在脱水过程中起作用。本研究显示了界面研究在原子尺度上阐明脱水途径的潜力，并为后续研究提供了各种起点。