2025年1月2日 · We devised a one-step hydrothermal synthesis method to fabricate Co SA/Zn.O -ZnO nano-island catalysts. In this design, the surface ZnO nanoparticles (“islands”) functioned as nanoglue, confining...

2025年2月11日 · In this work, it is found that the process of high‐temperature calcination can cause defects in the nitrogen‐doped carbon anchored single atom Co catalyst (Co 1 ‐N‐C) and adjust the electronic state of Co, thereby affecting the H‐binding energy on single atom Co sites.

2021年1月22日 · In this paper, we combine temperature-programmed desorption, x-ray photoelectron spectroscopy, scanning tunneling microscopy, and DFT calculations to study CO adsorption on a series of model single-atom catalysts: Cu 1, Ag 1, Au 1, Ni 1, Pd 1, Pt 1, Rh 1, and Ir 1 atoms on Fe 3 O 4 (001).

In this study, we successfully prepared Co and In dual single-atom-loaded C 3 N 4 (Co 1 In 1 /CN) composite via an "assembly and pyrolysis" strategy as efficient photocatalyst for CO 2 reduction with CH 4 as main product.

2016年4月1日 · Here we investigate the impact of Pd NP size and CO coverage on the energetics of CO adsorption, with a view to establishing a general framework within DFT for accurately simulating the IR vibrational spectra of CO over palladium nanoparticulate catalysts.

2005年10月1日 · In this paper we present an investigation of the adsorption of CO on the copper (1 1 1) and (0 0 1) surfaces using the molecular DFT + U method proposed by Kresse et al. [6].

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单原子Ir的制备在2014年文章中有了很好说明，即通过共沉淀法，通过控制Ir的浓度，滴加速度，溶液pH等条件来得到单原子分布的Ir催化剂。 亚纳米Ir则在单原子Ir的基础上，通过改变还原温度和Ir的负载量来得到。 下图1为不同尺寸的Ir催化剂的AC-STEM图。 如图所示，未煅烧的样品和100度还原的样品中都只有单原子Ir的存在，同时100度还原后的样品中Ir的结合能从62.2eV减小到61.0eV，说明此时Ir已经呈金属态。 经过200度还原后Ir主要以纳米团簇存在，见图1（c）， …

2011年9月1日 · In this contribution, we present a systematic study on the reaction of C associated with O atom resulting in CO on a well-characterized bulk alloy NiCo (1 1 1) surface by using density functional theory (DFT) method.

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