Computational Screening of Suitable Adatom to Enhance CO₂ Electroreduction on Noble-Metal Based Dual-Atom Catalysts

Abstract

In this work, we have employed first-principles density functional theory (DFT) to account for the comparative efficiency of TiO 2 and g-CN supported Ru 2 and Rh 2 dual-atom catalysts (DACs) for electrochemical CO 2 reduction reactions (CO 2 RRs). Based on DFT calculations, g-CN supported DACs were found to have superior stability and CO 2 reduction activity than that of TiO 2 supported DACs. However, Ru

A synergic investigation of experimental and computational dual atom electrocatalysis for CO2 conversion to C1 and C2+ products

“…Furthermore, Sarkar and Ghoshal reported theoretically analyzing Ru 2 and Rh 2 DACs dispersed on TiO 2 and g-CN (g-CN being more efficient) supports but practically Rh is highly expensive and these dimers suffered from poor selectivity for the CO 2 RR than for the HER. 139 Hence they replaced one noble metal from Ru 2 DAC with a transition metal and designed M–Ru DACs (M = Sc to Zn) on g-CN support using the VASP. Thermodynamic stability was screened by comparing their average binding energies to average cohesive energies and it was found that except for Cu–Ru and Zn–Ru, all other DACs are stable.…”

Unraveling the Photocatalytic Mechanism of N2 Fixation on Single Ruthenium Sites

“…In pursuit of energy-saving and sustainable ways for N 2 fixation, significant endeavors have been made over the past decades. − Inspired by enzyme nitrogenase, , which efficiently converts atmospheric N 2 into NH 3 under ambient conditions, photocatalytic N 2 fixation via photosynthesis is gaining prominence as an energy-efficient approach for artificial NH 3 synthesis. Solar energy, acting as the driving force, renders the photocatalytic nitrogen hydrogenation reaction system environmentally benign. , In the surface reaction of N 2 photofixation, efficient activation of robust NN triple bonds necessitates the photoinduced electrons to transfer from the photocatalyst to the antibonding orbitals of N 2 .…”