Theoretical prediction of superatom WSi-based catalysts for CO oxidation by NO.

Catalytic conversion of NO and CO into nonharmful gases is of great significance to reduce their adverse impact on the environment. The potential of the WSi superatom to serve as a new cluster catalyst for CO oxidation by NO is examined for the first time. It is found that WSi prefers to adsorb the NO molecule rather than the CO molecule, and the charge transfer from WSi to NO results in the full activation of NO into a physically absorbed N molecule and an activated oxygen atom that is attached to an edge of the hexagonal prism structure of WSi.

On the Catalytic Performance of (ZrO) (n=1-4) Clusters for CO Oxidation: A DFT Study.

The unique characteristic of superatoms to show chemical properties like those of individual atoms opens a new avenue towards replacing noble metals as catalysts. Given the similar electronic structures of the ZrO superatom and the Pd atom, the CO oxidation mechanisms catalysed by (ZrO) (n=1-4) clusters were investigated in detail to evaluate their catalytic performance. Our results reveal that a single ZrO superatom exhibits superior catalytic ability in CO oxidation than both larger (ZrO) (n=2-4) clusters and a Pd atom, indicating the promising potential of ZrO as a "single-superatom catalyst".

Polymeric tungsten carbide nanoclusters as potential non-noble metal catalysts for CO oxidation.

The discovery of tungsten carbide (WC) as an analog of the noble metal Pt atom is of great significance toward designing novel highly-active catalysts from the viewpoint of the superatom concept. The potential of such a superatom to serve as building blocks of replacement catalysts for Pt has been evaluated in this work. The electronic properties, adsorption behaviors, and catalytic mechanisms towards the CO oxidation of (WC) and Pt ( = 1, 2, 4, and 6) were compared.

DFT study on the adsorption of 5-fluorouracil on B, BM, and M@B (M = Mg, Al, Si, Mn, Cu, Zn).

Based on density functional theory, the adsorption behavior of 5-fluorouracil (5-Fu) on B and its derivatives has been explored. It was observed that 5-Fu prefers to combine with the corner boron atom of the B cage one of its oxygen atoms, forming a strong polar covalent B-O bond. The adsorption energy of 5-Fu on B was calculated to be -11.

Designing Special Nonmetallic Superalkalis Based on a Cage-like Adamanzane Complexant.

In this study, to examine the possibility of using cage-like complexants to design nonmetallic superalkalis, a series of X@3adz (X = H, B, C, N, O, F, and Si) complexes have been constructed and investigated by embedding nonmetallic atoms into the 3adamanzane (3adz) complexant. Although X atoms possess very high ionization energies, these resulting X@3adz complexes possess low adiabatic ionization energies (AIEs) of 0.78-5.

Designing an alkali-metal-like superatom CaB for ambient nitrogen reduction to ammonia.

Converting earth-abundant nitrogen (N) gas into ammonia (NH) under mild conditions is one of the most important issues and a long-standing challenge in chemistry. Herein, a new superatom CaB was theoretically designed and characterized to reveal its catalytic performance in converting N into NH by means of density functional theory (DFT) computations. The alkali-metal-like identity of this cluster is verified by its lower vertical ionization energy (VIE, 4.

On the Role of Alkali-Metal-Like Superatom Al P in Reduction and Conversion of Carbon Dioxide.

Developing efficient catalysts for the conversion of CO into fuels and value-added chemicals is of great significance to relieve the growing energy crisis and global warming. With the assistance of DFT calculations, it was found that, different from Al X (X=Be, Al, and C), the alkali-metal-like superatom Al P prefers to combine with CO via a bidentate double oxygen coordination, yielding a stable Al P(η -O C) complex containing an activated radical anion of CO (i.e.

Diverse Hap43-independent functions of the Candida albicans CCAAT-binding complex.

The CCAAT motif is ubiquitous in promoters of eukaryotic genomes. The CCAAT-binding complex (CBC) is conserved across a wide range of organisms, specifically recognizes the CCAAT motif, and modulates transcription directly or in cooperation with other transcription factors. In Candida albicans, CBC is known to interact with the repressor Hap43 to negatively regulate iron utilization genes in response to iron deprivation.