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Predicting the structure and stability of titanium oxide electrides (预测氧化钛电子材料的结构和稳定性)
发布时间:2018-12-13

Predicting the structure and stability of titanium oxide electrides (预测氧化钛电子材料的结构和稳定性)
Xin ZhongMeiling XuLili YangXin QuLihua YangMiao ZhangHanyu Liu & Yanming Ma 
npj Computational Materials 4:70 (2018)
doi:s41524-018-0124-5
Published online:07 December 2018
Abstract| Full Text | PDF OPEN

摘要:由于在透明导体、电池电极、电子发射器以及化学合成催化剂中的潜在应用,新型无机电子化合物材料的研究引起了人们极大的关注。然而,迄今为止仅成功合成了少量无机电子化合物材料,用作电子材料的实例更是极为有限。本研究通过第一性原理计算结合基于群体智能的CALYPSO结构预测方法,展示了富Ti 的Ti-O体系中无机电子化合物的稳定性。除了已知的Ti2O、Ti3O和Ti6O的富Ti化学计量外,在某些压力条件下,还发现了两种迄今未知的Ti4O和Ti5O化学计量是热力学稳定的。我们发现这些富Ti的Ti-O化合物基本都属于潜在的零维电子化合物材料,其中过量的电子被约束在原子大小的晶格间隙中或阳离子层之间,起到阴离子的作用。电子化合物能够稳定的化学机制在于Ti原子提供了过剩的电子,并且这些过剩的电子被多重空穴状或层状原子堆积模式所束缚。该研究成果为在技术上非常重要的Ti-O系统中寻找实用的电子化合物材料提供了可行的方向   

Abstract:The search for new inorganic electrides has attracted significant attention due to their potential applications in transparent conductors, battery electrodes, electron emitters, as well as catalysts for chemical synthesis. However, only a few inorganic electrides have been successfully synthesized thus far, limiting the variety of electride examples. Here, we show the stabilization of inorganic electrides in the Ti-rich Ti–O system through first-principles calculations in conjunction with swarm-intelligence-based CALYPSO method for structure prediction. Besides the known Ti-rich stoichiometries of Ti2O, Ti3O, and Ti6O, two hitherto unknown Ti4O and Ti5O stoichiometries are predicted to be thermodynamically stable at certain pressure conditions. We found that these Ti-rich Ti–O compounds are primarily zero-dimensional electrides with excess electrons confined in the atom-sized lattice voids or between the cationic layers playing the role as anions. The underlying mechanism behind the stabilization of electrides has been rationalized in terms of the excess electrons provided by Ti atoms and their accommodation of excess electrons by multiple cavities and layered atomic packings. The present results provide a viable direction for searching for practical electrides in the technically important Ti–O system. 

Editorial Summary

Titanium oxide: New locations for electrons (氧化钛:电子的新位置) 

计算模拟预测出,氧和钛原子组成的化合物可形成内部能容纳电子的笼子结构。由中国吉林大学的刘寒雨和马琰铭教授领导的团队,研究了通常用作涂料和防晒剂的二氧化钛家族材料转而用作电子材料的可能性,这种材料的电子类似于携带较大负电荷的原子,它们既位于原子间隙中又与周围原子发生相互作用。他们的计算表明,如果材料中钛原子数超过氧原子数的2倍以上,材料内就会形成可约束住过剩电子的较大的笼子,。这类材料的合成在催化或其他应用方面也将具有重要意义

Computer simulations predict that compounds made of oxygen and titanium atoms form cages that can host electrons in their interstices. A team led by Hanyu Liu and Yanming Ma from Jilin University, China, have investigated the possibility for materials belonging to the family of titanium dioxide, a pigment used in paints and sunscreens, to behave as electrides, materials in which electrons resemble larger negatively charged atoms in the way in which they localize and interact with the surrounding atomic structure. Their calculations show that this occurs if the amount of titanium atoms in the material exceeds that of oxygen atoms by at least a factor of 2, which allows the formation of larger cages in which electrons can be confined. The synthesis of these materials will allow to assess their significance for catalysis or other applications.

 
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