Yerevan State University, 1 Alex Manoogian St., 0025, Yerevan, Armenia.
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 143026, 3 Nobel Street, Moscow, Russian Federation.
Sci Rep. 2017 Sep 4;7(1):10357. doi: 10.1038/s41598-017-10331-z.
Surfaces of rutile-like RuO, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions. Using the evolutionary prediction method USPEX, we found stable reconstructions of the (110) surface. Two stable reconstructions, RuO-(2 × 1) and RuO-(1 × 1), were found, and the surface phase diagram was determined. The new RuO-(2 × 1) reconstruction is stable in a wide range of environmental conditions, its simulated STM image perfectly matches experimental data, it is more thermodynamically stable than previously proposed reconstructions, and explains well pseudocapacitance of RuO cathodes.
锐钛矿型 RuO 的表面，尤其是最稳定的 (110) 表面，在催化、传感和电荷存储应用中非常重要。表面的结构、化学组成和性质取决于外部条件。使用进化预测方法 USPEX，我们找到了 (110) 表面的稳定重构。发现了两种稳定的重构，RuO-(2×1) 和 RuO-(1×1)，并确定了表面相图。新型 RuO-(2×1) 重构在广泛的环境条件下稳定，其模拟的 STM 图像与实验数据完美匹配，比以前提出的重构更热力学稳定，并很好地解释了 RuO 阴极的赝电容。
