Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
J Am Chem Soc. 2010 Jan 20;132(2):833-7. doi: 10.1021/ja908879y.
The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in catalytic materials. Half of the Rh-transition metal systems (14 out of 28) are reported to be phase separating or are lacking experimental data. Comprehensive high-throughput first-principles calculations predict stable ordered structures in 9 of those 14 binary systems. They also predict a few unreported compounds in the known compound-forming systems. These results indicate the need for an extensive revision of our current understanding of Rh alloys through a combination of theoretical predictions and experimental validations.
尽管铑在许多应用中很重要，尤其是作为催化材料中的合金元素，但关于其二元合金的实验和计算数据仍然很少。据报道，有一半的 Rh-过渡金属体系（28 个中的 14 个）存在相分离或缺乏实验数据。综合高通量第一性原理计算预测在这 14 个二元体系中的 9 个体系中存在稳定的有序结构。它们还预测了一些在已知形成化合物体系中未报道的化合物。这些结果表明，需要通过理论预测和实验验证相结合的方式，对我们目前对 Rh 合金的理解进行广泛修正。
