Study of the growth mechanism of a self-assembled and ordered multi-dimensional heterojunction at atomic resolution.

Multi-dimensional heterojunction materials have attracted much attention due to their intriguing properties, such as high efficiency, wide band gap regulation, low dimensional limitation, versatility and scalability. To further improve the performance of materials, researchers have combined materials with various dimensions using a wide variety of techniques. However, research on growth mechanism of such composite materials is still lacking.

Mechanism of the Fe(iii)-catalyzed synthesis of hexahydropyrimidine with α-phenylstyrene: a DFT study.

It is very important to develop multiple C-H substitution reactions of simple alkenes to obtain complex unsaturated components. The present study focuses on a theoretical investigation of the plausible mechanism in the Fe(OTf)-catalyzed tandem amidomethylative reactions of α-phenylstyrene. Bis(tosylamido)methane is activated by Fe(OTf) to form tosylformaldimine and its Fe(OTf)-adduct.

Mechanistic Insight into Pd(II)-Catalyzed Late-Stage Nondirected C(sp)-H Cyanation of Toluene Using the Dual Ligands MPAA and Quinoxaline: A Density Functional Theory Investigation.

Density functional theory (DFT) calculations were performed to investigate the mechanism of Pd(II)-catalyzed late-stage nondirected C(sp)-H cyanation of toluene. We confirmed the resting state and catalytic active species of this stoichiometric reaction, and we calculated the full catalytic cycle to obtain a favorable reaction pathway. The DFT calculation results indicate that the morphology of the active species is essential for the observed concerted metalation/deprotonation step.

Probing the activity of transition metal M and heteroatom N co-doped in vacancy fullerene (M-N-C, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory.

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N co-doped in vacancy fullerene (M-N-C, M = Fe, Co, and Ni). Mulliken charge analysis shows that the metal center is the reaction site of ORR. PDOS analysis indicates that in M-N-C, the interaction between Fe-N-C and the adsorbate is the strongest, followed by Co-N-C and Ni-N-C.

Theoretical Study on a Potential Oxygen Reduction Reaction Electrocatalyst: Single Fe Atoms Supported on Graphite Carbonitride.

In recent years, one of the research directions of proton-exchange membrane fuel cells (PEMFCs) was to exploit efficient electrocatalysts for oxygen reduction reaction (ORR) instead of precious metals. In this study, on the basis of the density-functional theory (DFT) calculations, we designed a new type of single-atom ORR electrocatalyst by doping single iron atoms into the N-coordination cavity of the substrate graphite carbonitride (Fe/g-CN). The adsorption site and the adsorption energy of all the intermediates, the reaction energy barriers, potential energy surface, and Mulliken charges have been analyzed.