Recent Progress of Metal Single-atom Catalysts for Energy Applications

Single-atom catalysts (SACs) have received boosting attention due to their high atom utilization and incredible activities in a wide range of catalytic processes. Numerous SACs have been investigat...

Recent advances in single-atom catalysts for CO oxidation

The adsorption and catalytic activation of O2 on single atom iron catalysts with graphene-based substrates were investigated systematically by density functional theory calculation. It is found that the support effects of graphene-based substrates have a significant influence on the stability of the single atom catalysts, the adsorption configuration, the electron transfer mechanism, the adsorption energy and the energy barrier. The differences in the stable adsorption configuration of O2 on single atom iron catalysts with different graphene-based substrates can be well understood by the symmetrical matching principle based on frontier molecular orbital analysis. There are two different mechanisms of electron transfer, in which the Fe atom acts as the electron donor in single vacancy graphene-based substrates while the Fe atom mainly acts as the bridge for electron transfer in double vacancy graphene-based substrates. The Fermi softness and work function are good descriptors of the adsorption energy and they can well reveal the relationship between electronic structure and adsorption energy. This single atom iron catalyst with single vacancy graphene modified by three nitrogen atoms is a promising non-noble metal single atom catalyst in the adsorption and catalytic oxidation of O2. Furthermore, the findings can lay the foundation for the further study of graphene-based support effects and provide a guideline for the development and design of new non-noble-metal single atom catalysts.

Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates.

The influence of p- and n-type electronic dopants on Mn incorporation in bulk Si and Ge is studied using first-principles calculations within density functional theory. In Si, it is found that the site preference of a single Mn atom is reversed from interstitial to substitutional in the presence of a neighboring n-type dopant. In Ge, a Mn atom is more readily incorporated into the lattice when an n-type dopant is present in its immediate neighborhood, forming a stable Mn-dopant pair with both impurities at substitutional sites. A detailed analysis of the magnetic exchange interactions between such pairs reveals a new type of magnetic anisotropy in both systems.

http://absimage.aps.org/image/MAR07/MWS_MAR07-2006-006000.pdf

Dopant-assisted Concentration Enhancement of Substitutional Mn in Si and Ge

Immobilization of transition metal complexes or single metallic atoms on graphene-based materials for catalytic applications is a topic of intensive research. Graphene-based materials such as few layer graphene, graphene oxide, graphdiyne or graphitic carbon nitride offer large possibilities to tune the environment of the metallic center and additionally provide specific electronic interactions, which can be exploited in thermal-, electro-, and photocatalysis. The synthesis of such well-defined single atom supported catalysts as well as the role of such species in catalysis is reviewed in this contribution.

Surface coordination chemistry on graphene and two-dimensional carbon materials for well-defined single atom supported catalysts

Design of high-activity single-atom catalysts via n-p codoping

The well-dispersed single-metal atom with high activity on the support is the important prerequisite to the application of the single-atom catalysts (SACs). In this study, we find that the inexpensive metal, iron (Fe), onto boron (B)-doped graphene based on n–p codoping approach can effectively form stale and high-activity SACs. As a prototype example, we check CO oxidation reaction on B-/Fe-codoped graphene. It is firstly shown that well-dispersed Fe atom can be realized with the help of stronger electrostatic attraction from the n-type Fe- and p-type B-doped graphene. Secondly, the maximum energy barrier of CO oxidation on B-/Fe-codoped graphene is 0.692 eV by the Eley–Rideal mechanism. Further analysis indicates that spin state of the O2 plays an important role in the CO oxidation on B-/Fe-codoped graphene.

Boron-/Fe-codoped graphene as high-activity single-atom catalyst

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Design of high-activity single-atom catalysts via n-p codoping

Boron-/Fe-codoped graphene as high-activity single-atom catalyst