Reduced partition function ratios of hydrogen species adsorbed on platinum cluster Pt19 studied by density functional theory
Reduced partition function ratios of hydrogen species adsorbed on platinum cluster Pt19 studied by density functional theory
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DOI：
10.1080/00223131.2017.1344578
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发表时间：
2017-07
影响因子：
1.2
通讯作者：
S. Yanase;T. Oi
中科院分区：
文献类型：
--
作者：
S. Yanase;T. Oi
基于密度泛函理论，对金属铂颗粒表面吸附氢物种的Pt19-H、Pt19-H+、Pt19-H2和Pt19-H2+模型的H/D简约配分函数比(RPFR)进行了几何优化和估算。得到了Pt19-H和Pt19-H+的两种优化结构，以及Pt19-H2和Pt19-H2+的三种优化结构。稳定能的考虑表明，Pt19-H和Pt19-H+最可能的结构是H/H+与一个铂原子成键，而Pt19-H2和Pt19-H2+最可能的结构是两个H/H+S与两个相邻的铂原子成键，而两个H/H+S之间没有直接成键。
ABSTRACT Geometry optimization and estimation of H/D reduced partition function ratios (RPFRs) of Pt19–H, Pt19–H+, Pt19–H2, and Pt19–H2+ models of hydrogen species adsorbed on surfaces of metallic platinum particles, were carried out based on the density functional theory. Two types of optimized structures were obtained for Pt19–H and Pt19–H+, and three for Pt19–H2 and Pt19–H2+. Stabilization energy consideration suggested that the most probable structure for Pt19–H and Pt19–H+ is the one in which H/H+ is bonded to a Pt atom, and that for Pt19–H2 and Pt19–H2+ is the one in which two H/H+s are bonded to two adjacent Pt atoms with no direct bonding between the two H/H+s. The value of RPFR obtained for those structures ranged from 3.9303 to 4.4014 at 25 °C. Interaction between two adjacent H–Pt bonds seems to slightly enhance the mutual RPFR values.