palladium dihydride

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• 英文名称: palladium dihydride
• 英文别名: palladium hydride；Molecular hydrogen;palladium；molecular hydrogen;palladium
• 化学式: H₂Pd
• 分子量: 108.436
• InChiKey: FGQDHCSPNOCSQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.49
• 重原子数：
  1
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  H0.35(2)H0.26Pd, β 以 neat (no solvent) 为溶剂， 生成 palladium dihydride
  参考文献：
  名称：

  Isotope effects in the kinetics of simultaneous H and D thermal desorption from Pd

  摘要：

  The kinetics of simultaneous hydrogen and deuterium thermal desorption from PdHxDy has been investigated. A novel experimental approach for the study of the transition state (TS) characteristics of the surface recombination reaction is proposed based on the analysis of the H and D partitioning into H-2, HD and D-2 molecules. It has been found that the hydrogen molecular isotopes distribution is determined by the energy differences of the corresponding TS of the atom-atom recombination reactions. On the other hand, the mechanisms and activation energies of the desorption process have been obtained. At 420 K, the desorption reaction changes from a surface recombination limiting mechanism during desorption from beta-PdHxDy to a reaction limited by the rate of beta to alpha phase transformation during the two phase coexistence. Surface recombination reaction becomes again rate limiting above 480 K, due to a change in the catalytic properties of the Pd surface. TS energies obtained from the kinetic analysis of the thermal desorption spectra are in good accordance with those obtained from the analysis of the H-2, HD and D-2 distributions. Anomalous TS energies have been observed for the H-D recombination reaction, which may be related to the heteronuclear character of this molecule. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.jpcs.2007.08.005

文献信息

• Observed and Calculated Infrared Spectra of Pd(H₂)_1,2,3 Complexes and Palladium Hydrides in Solid Argon and Neon
  作者：Lester Andrews、Xuefeng Wang、Mohammad Esmaïl Alikhani、Laurent Manceron

  DOI：10.1021/jp003721t

  日期：2001.4.1

  evaporated and laser-ablated Pd atoms interact with H2 in excess argon to form the side-bonded Pd(H2) complex, which is characterized by 2971, 1507, and 950 cm-1 fundamental frequencies. These infrared absorptions are assigned to Pd(H2) on the basis of the HD and D2 shifts and DFT frequency calculations. Higher H2 concentrations favor the Pd(H2)2,3 complexes, which exhibit 3038, 778 cm-1 and 2909, 730, 319

  热蒸发和激光烧蚀的 Pd 原子与过量氩气中的 H2 相互作用形成侧键合 Pd(H2) 配合物，其特征在于 2971、1507 和 950 cm-1 基频。根据 HD 和 D2 位移以及 DFT 频率计算，这些红外吸收被分配给 Pd(H2)。较高的 H2 浓度有利于 Pd(H2)2,3 配合物，它们分别表现出 3038、778 cm-1 和 2909、730、319 cm-1 的基本面。由于少量的电荷重组，这些配合物涉及静电键合。由于 Pd--Pd(H2) 复合物和没有 H-H 键的稳定 (PdH)2 分子，较高的 Pd 浓度会增强吸收。这项工作表明，一个中性 Pd 原子不能插入 H2 分子中，但两个 Pd 原子在没有活化能的情况下解离分子氢。激光烧蚀产生的高能 Pd 原子也形成 PdH，电子被捕获以产生 PdH2-，以及使 H 电离并在矩阵笼中产生 ArnH+ 的辐射。双原子 PdH 也用于
• Determination of hydrogen isotope separation factors on a microscopic scale by laser desorption
  作者：M. Karas、E.P. Magomedbekov、G.H. Sicking

  DOI：10.1016/0022-5088(90)90158-g

  日期：1990.4
• Isotope effects in the kinetics of simultaneous H and D thermal desorption from Pd
  作者：F. Leardini、J.F. Fernández、J. Bodega、C. Sánchez

  DOI：10.1016/j.jpcs.2007.08.005

  日期：2008.1

  The kinetics of simultaneous hydrogen and deuterium thermal desorption from PdHxDy has been investigated. A novel experimental approach for the study of the transition state (TS) characteristics of the surface recombination reaction is proposed based on the analysis of the H and D partitioning into H-2, HD and D-2 molecules. It has been found that the hydrogen molecular isotopes distribution is determined by the energy differences of the corresponding TS of the atom-atom recombination reactions. On the other hand, the mechanisms and activation energies of the desorption process have been obtained. At 420 K, the desorption reaction changes from a surface recombination limiting mechanism during desorption from beta-PdHxDy to a reaction limited by the rate of beta to alpha phase transformation during the two phase coexistence. Surface recombination reaction becomes again rate limiting above 480 K, due to a change in the catalytic properties of the Pd surface. TS energies obtained from the kinetic analysis of the thermal desorption spectra are in good accordance with those obtained from the analysis of the H-2, HD and D-2 distributions. Anomalous TS energies have been observed for the H-D recombination reaction, which may be related to the heteronuclear character of this molecule. (C) 2007 Elsevier Ltd. All rights reserved.