2023年9月18日 · Here, the full reaction pathways for the CO2RR to CO and the competing hydrogen evolution reaction (HER) are investigated on a MoTe 2 edge in an alkaline medium using a grand canonical ensemble DFT approach with a hybrid solvent model to understand the explicit effect of the applied potential.

2021年1月9日 · Graphdiyne, a new member of the 2D carbon family, has exhibited interesting physiochemical properties attracting academic attention. Its π-conjugated structure with unique sp–sp 2 bonding demonstrates a great potential for electrocatalysis.

Electrochemical CO 2 reduction reaction (CO 2 RR) offers a promising route toward zero-carbon emissions. Recently emerged single-atom nanozymes (SANs), which combine the advantages of single-atom catalysts (SACs) and nanozymes, show …

2023年2月6日 · In this work, grand canonical density functional theory (GC-DFT) combined CANDLE continuum solvation model was used to more precisely simulate CO 2 RR upon Co-Pc. The calculation results reasonably explained the activation of CO 2 and HER (hydrogen evolution reaction) competition and also predicted potential determined step and onset potential ...

2023年11月22日 · Herein, we study cation effects by simulating both outer-sphere electron transfer (OS-ET) and inner-sphere electron transfer (IS-ET) pathways during CO 2 RR via constrained density functional...

Here, the full reaction pathways for CO2RR to CO and the competing Hydrogen Evolution Reaction (HER) are investigated on a MoTe 2 edge in an alkaline medium using a Grand Canonical Ensemble DFT approach with hybrid solvent model to understand the explicit effect of the applied potential. Our results show that the barrier of the first CO2RR step ...

2025年2月24日 · Bi-defect sites are highly effective for CO2 reduction (CO2RR) to formic acid, yet most catalytic surfaces predominantly feature inert, non-defective Bi sites. ... Density functional theory (DFT ...

DFT calculations offer a detailed atomic-level understanding of catalyst surfaces and their electronic structures, aiding in the explanation of active site behavior and reaction selectivity. The complexity of catalytic materials for CO 2 RR presents significant challenges for traditional experimental screening methods ( Fig. 6 ) [ 62 ] in terms ...

2021年2月28日 · In this work, we investigated various N-doped configurations and their corresponding catalytic abilities for CO2RR to ethanol via spin-polarized density functional theory (DFT) computations. The final results indicate that site 43 of binary-N-doped graphene had high CO2RR activity, stable adsorption of reactants, and good activation of CO2.

2025年2月18日 · Copper clusters exhibit superior catalytic activity for the CO2 reduction reaction (CO2RR), and their defined structures endow them with unique advantages for modelling the catalytic mechanism at t... Skip to Article Content; ... In situ infrared spectroscopy and density functional theory (DFT) calculations revealed that the covalently linked ...