Developing diatomic catalysts (DACs)
for the CO2 reduction
reaction (CO2RR) has emerged as a promising leading-edge
research area owing to their maximum atomic utility and more sophisticated
functionalities. However, the proper design of DACs at an atomic level
and an understanding of the synergistic mechanism of binary sites
remain challenging. Herein, an N-rich carbon matrix with precisely
controlled Ni/Cu dual sites is synthesized through the assistance
of metal–organic frameworks. The as-prepared catalyst presents
high CO Faradaic efficiency of over 95% from −0.39 to −1.09
V vs reversible hydrogen electrode (RHE) with the maximum value of
99.2% at −0.79 V vs RHE and long-term durability of 60 h electrolysis.
Density functional theory studies reveal that the electronic redistribution
and band gap narrowing induced by the adjacent NiN4 and
CuN4 moieties enhance the electron conductivity and strengthen
the bonding interactions between *COOH intermediates and Ni centers,
thus lowering the overall reaction barriers and promoting CO generation.
The diatomic catalysts (DACs) provide a new strategy for efficient catalysis of CO2 reduction reaction (CO2RR) owing to their maximum atomic utility and more flexible active sites. However, it is...
Molecular dynamics simulations were applied to study the wetting properties of nanoscale droplets on a polar silica solid substrate subjected to constant and alternative electric fields with various field frequencies. Results show that the external applied electric fields have significant effects on the wetting of the nanoscale droplet on a polar solid substrate. The droplet spreads asymmetrically under the effect of the external applied field, and this asymmetry culminates to the maximum when the electric field equals to 0.45 V nm-1. For an electric field of 1.0 V nm-1, the dynamic electro-wetting process undergoes two stages even with a symmetric equilibrium spreading state. The stage A-B transition happens suddenly when molecules on the leading edge drop onto the solid surface due to the strong attraction of the solid substrate. Furthermore, under the alternative electric field with a different GHz frequency range, it was observed that the spreading asymmetry was weakened by increasing the field frequency and the nanoscale water droplet shape changes very slightly above a threshold frequency. Accompanied by the shape variation of water droplets, the molecular dipole orientations of water molecules experience a remarkable change from a random disordered distribution to an ordered profile because of the realignment of water molecules induced by electric fields. In addition, the polar solid surface has significant effects on the rearrangement of water molecules compared with a single droplet. Thus, the electro-wetting behaviors of water droplets on a silica solid surface are determined by the competing intermolecular forces among water, solid and the electric field.
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