Clustering-Evolved Frontier Orbital for Low-Temperature CO₂ Dissociation

Abstract

In this study, single Ni 2 clusters (two Ni atoms bridged by a lattice oxygen) are successfully synthesized on monolayered CuO. They exhibit a remarkable activity toward low-temperature CO 2 thermal dissociation, in contrast to cationic Ni atoms that nondissociatively adsorb CO 2 and metallic Ni ones that are chemically inert for CO 2 adsorption. Density functional theory calculations reveal that the Ni 2 clusters can significantly alter the spatial symmetry of their unoccupied frontier orbitals to match the occupied counterpart of the CO 2 molecule and enable its low-temperature dissociation. This study may help advance single-cluster catalysis and exploit the unexcavated mechanism for low-temperature CO 2 activation.

Selective Cleavage of α-Olefins to Produce Acetylene and Hydrogen

“…To explore the possibility of the proposed ideas, we employed experimental techniques like scanning tunneling microscopy (STM), , photoemission spectroscopy (PES), temperature-programed desorption (TPD), ultraviolet photoelectron spectroscopy (UPS), and density functional theory (DFT) calculations as well to investigate the pyrolysis of ethene, propylene, and 1-butene on Pd(100). Subsequently Au was deposited onto the Pd(100) surface to form a AuPd surface alloy, to examine the changes in its band structure and scrutinize the desorption of the surface-produced acetylene.…”

Multi-atomic loaded C2N1 catalysts for CO2 reduction to CO or formic acid

“…In contrast, single-cluster catalysts (SCCs) supported in single-layer nitrogen–graphene have great potential to advance the design and manufacture of high-performance catalysts due to their tunable electronic structure and adaptable active sites and have shown superiority in terms of stability, and are widely regarded as promising alternatives to SACs. 31 The C 3 N 1 monolayer is a two-dimensional material with periodic uniform cavities, and is a derivative of nitrogen-doped graphene. Its cavity is surrounded by 6 nitrogen atoms and is considered an ideal carrier for transition metal loading.…”

Conformational equilibria in acrolein–CO2: the crucial contribution of n → π* interactions unveiled by rotational spectroscopy

“…2 Significant effort has been devoted to developing materials aimed at the adsorption, catalysis, and capture of CO 2 . 3 On the other hand, CO 2 , recognized for its abundance, cost-effectiveness, non-toxicity, and non-flammability, emerges as an ideal supercritical fluid for extraction and separation processes in chemical and pharmaceutical industries, and has been shown to enhance hydrogenation reaction rates when used as a solvent. 4–6…”