近日，韩国首尔基础科学研究所（IBS）Dmitriy Borodin团队研究了催化金属表面化学键的离域性质。该项研究成果发表在2026年10月29日出版的《科学》杂志上。

金属表面吸附质成键依赖局域分子轨道与金属离域电子能带杂化，参与成键的电子波函数可能远超出吸附位点。

研究组通过测定金属表面结构扰动影响分子-金属键强的作用范围，揭示了该离域效应；利用速度分辨动力学，测得三种分子在铂原子台阶上的吸附能。当台阶间距在100埃以上变化时，每个分子的键强变化高达0.2 eV。该离域效应具有分子特异性，反映了分子特异性轨道与金属特定对称轨道带的杂化，这些轨道带对固体结构修饰有不同的响应。研究组讨论了这些观测结果对铂纳米颗粒吸附的意义。

附：英文原文

Title: The delocalized nature of chemical bonding at a catalytic metal surface

Author: Florian Nitz, Stefan Hrandl, Jonathan Ptzold, Alexander Kandratsenka, Theofanis N. Kitsopoulos, Daniel J. Auerbach, Alec M. Wodtke, Dmitriy Borodin

Issue&Volume: 2026-10-29

Abstract: Adsorbate bonding at metal surfaces requires hybridization of localized molecular orbitals with delocalized electronic bands of the metal; hence, the electronic wave function involved in bonding may extend far beyond the adsorption site. We revealed the consequence of this delocalization by determining the distance over which structural variations of the metal surface influence the molecule-metal bond strength. Velocity-resolved kinetics provided adsorption energies for three molecules bound at atomic steps of platinum (Pt), each exhibiting bond-strength changes of up to 0.2 electron volts as the step-step distance varied over 100 angstroms. We observed molecule-specific behavior reflecting the hybridization of molecule-specific orbitals with symmetry-selected orbital bands of the metal that respond differently to structural modifications of the solid. We discuss implications of these observations for adsorption on Pt nanoparticles.

DOI: 10.1126/science.aei5255

Source:https://www.science.org/doi/10.1126/science.aei5255