Surface Structure Effects on H and O Adsorption on Gold, Nickel and Platinum Nanoparticles

N. V. Dokhlikova, А. К. Гатин, S. Yu. Sarvadiy, Dinara Tastaibek, Vladislav G. Slutskii, Maxim V. Grishin

2025

Full text Open access: Gold Metadata (CSL-JSON)
DOI 10.3390/ma18030631
Data confidence 70 medium
How this score is calculated

It is built from checkable properties of the record itself: whether the article has a DOI, how many independent sources confirmed its data, whether the required fields are filled in, and how recent the latest confirmation is. Disagreement between sources and a missing identifier lower it. A value of 80 or above means the record was published without further checking; 60 to 79 means it is published at reduced confidence, with a manual check advisable. A record verified by an editor by hand is never pushed below 90 by a recalculation. This scores our data about the article, not the article itself.

Abstract

Using quantum chemical modelling, in this work, we considered the structure effects determining the adsorption of H and O atoms on (111), (100), (110) and (211) surfaces of gold, nickel and platinum nanoparticles. Surface deformation enhanced the adatom bonding to active sites with a large coordination number on flat (111) and (100) surfaces, while no distinct tendency was observed on kinked (110) and (211) surfaces. The effect of the neighboring atoms depends on the coupling matrix element Vad2. For metals with a considerable matrix element, the adsorption energy decreases with the rise in coordination number, and vice versa.