期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 12, 期 40, 页码 9791-9799出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c02356
关键词
-
类别
资金
- NRF - MSIP, Korea [2009-0082471, 2014R1A2A2A04003865]
- Convergence Agenda Program (CAP) of the Korea Research Council of Fundamental Science and Technology (KRCF)
- GKP (Global Knowledge Platform) project of the Ministry of Science, ICT, and Future Planning
The study found that on magnetic bimetallic surfaces, the slope between oxygen (O) and nitrogen (N), fluorine (F) is positive, while the slopes with other elements are negative.
Adsorption energy scaling relationships have progressed beyond their original form, which was primarily focused on optimizing catalytic sites and lowering computational costs in simulations. The recent rise in interest in adsorption energy scaling relations is to investigate surfaces other than transition metals (TMs) as well as interactions involving complex compounds. In this work, we report our extensive study on the scaling relation (SR) between oxygen (O), with elements of neighboring groups such as boron (B), aluminum (Al), carbon (C), silicon (Si), nitrogen (N), phosphorus (P), and fluorine (F) on magnetic bimetallic surfaces. We observed that only O versus N and F seems to have a positive slope; the other slopes are negative. We present new theoretical model in terms of multiple surface descriptors using density functional theory and compressed sensing, whereas the original scaling theory was based on a single adsorbate descriptor: adsorbate valency.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据