Lanthanide/actinide boride nanoclusters and nanomaterials based on boron frameworks consisting of conjoined B_nrings (n= 7–9)

Abstract

Extensive global minimum searches augmented with first-principles theory calculations performed in this work indicate that the experimentally observed perfect inverse sandwich lanthanide boride complexes D7h La2B7 (1), D8h La2B8 (3),...

Stability and chemical bonding in a series of inverse sandwich actinide boride clusters (An2B8) with δ bonding

“…The structures from the two density functional methods are in accordance with each other, and are similar to the structure for Ac 2 B 8 in literature. 50 There are relatively small differences in the ground-state structure for each species within the actinide series. The geometric information of the stable structures is presented in Table 2 and Fig.…”

Double-Atom Catalysts Featuring Inverse Sandwich Structure for CO2 Reduction Reaction: A Synergetic First-Principles and Machine Learning Investigation

“…Moreover, considering that Rh 2 ⊥gra has superior catalytic activity, two more DACs, namely, CoRh⊥gra and NiRh⊥gra with the Rh flipped to be the active sites (denoted below as RhCo⊥gra and RhNi⊥gra) were also investigated so that the Rh active sites could be included in our study. Therefore, in the following discussion, a total of 33 heteronuclear DACs is activated upon adsorption, allowing further reduction reactions to proceed. Next, extensive DFT calculations were carried out on the 33 MM′⊥gra catalysts to obtain the free energy change of each elementary step during the CO 2 RR.…”

“…These two classes of DACs can be differentiated by notations of @gra and ⊥gra to indicate whether the metal dimers are embedded in parallel or perpendicular to the graphene (gra) matrix. It should be noted that the inverse sandwich structure was initially observed in lanthanide-boron clusters, , and such a configuration can be extended into nanomaterials. , However, this intriguing configuration has not been considered for graphene-based systems until recently. In our previous work, we theoretically designed a few metal dimers anchored in defective graphene forming an inverse sandwich structure (M 2 ⊥gra, M = Co, Ni, Rh, Ir, and Pt), and the computations indicated that these DACs have high stabilities and are promising gas sensors due to the alteration of electronic and magnetic properties upon gas adsorption .…”