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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissolution of oxygen reduction electrocatalysts in an acidic environment: Density functional theory study
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Dissolution of oxygen reduction electrocatalysts in an acidic environment: Density functional theory study

机译：氧还原性电催化剂在酸性环境中的溶解：密度泛函理论研究

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摘要

Density functional theory is employed to determine the reaction thermodynamics of a group of chemical and electrochemical reactions chosen to investigate the dissolution of metal atoms from oxygen reduction reaction catalysts in an acid medium. Once a set of thermodynamically allowed reactions is established, those reactions are selected to investigate the relative stabilities of Pt atoms and of other transition metal atoms (Ir, Pd, Rh, Ni, and Co) toward the dissolution reactions. The dissolution reactions that are found thermodynamically favorable are electrochemical and involve adsorbed oxygenated compounds that are intermediate species of the oxygen reduction reaction. Iridium is found to be the most stable among the various pure metals in comparison to Pt. Most of the metals alloyed with Pt cause a decrease of the Pt stability against dissolution, except for Ni, which does not affect it. On the other hand, the influence of Pt on the stability of the second metal in the alloy follows the same trend as in pure metal catalysts, with Ir being the most stable. When both atoms in a PtM alloy are involved in dissolution reactions, alloyed Ir is also found more stable than Pt in a given dissolution reaction, and the same behavior is found in alloyed Co for most of the reactions studied.
机译：密度泛函理论用于确定一组化学和电化学反应的反应热力学，这些化学和电化学反应用于研究金属原子从氧还原反应催化剂在酸性介质中的溶解。一旦建立了一组热力学允许的反应，就选择这些反应以研究Pt原子和其他过渡金属原子（Ir，Pd，Rh，Ni和Co）对溶解反应的相对稳定性。发现在热力学上有利的溶解反应是电化学的，并且涉及作为氧还原反应的中间物种的吸附的含氧化合物。与铂相比，铱在各种纯金属中是最稳定的。除镍外，大多数与Pt合金化的金属都会导致Pt抵抗溶解的稳定性降低，但Ni不会对其产生影响。另一方面，Pt对合金中第二金属稳定性的影响遵循与纯金属催化剂相同的趋势，其中Ir是最稳定的。当PtM合金中的两个原子都参与溶解反应时，在给定的溶解反应中，还发现合金化的Ir比Pt更稳定，并且对于大多数研究的反应，在合金化的Co中也发现了相同的行为。

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