Single-atom catalysts on supported silicomolybdic acid for CO₂ electroreduction: a DFT prediction

Abstract

Electrocatalytic CO2 reduction reaction (CO2RR) is an effective way to convert CO2 into fuels which relies on the efficient catalysts due to extreme reaction activation barriers. As a new frontier...

Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction

“…† It shows larger U L and higher activity for the CO 2 RR in M 1 -M 2 -N 6 -Gra-model 3 catalysts, which is consistent with previous work. 34 Taking the U L of available electrocatalysts for the CO 2 RR as a reference, [35][36][37][38] 6 DMSCs with ideal U L (more than À0.40 V) were considered as highly active CO 2 RR catalysts (Fe-Pd, Zn-Ru, Ru-Pd, Co-Au, Pd-Ir and Ru-Pt-N 6 -Gra-model 3).…”

First-principles study of CO2 hydrogenation to formic acid on single-atom catalysts supported on SiO2

“…Guo et al realized low-temperature CO 2 methanation over CeO 2 -supported Ru single-atoms, with a turnover frequency of 7.41 × 10 −3 s −1 at 463 K. 16 Recently, transition metal single-atoms anchored on graphene and silicomolybdic were reported to show excellent CO 2 electroreduction activity. 17,18…”

“…In this regard, the first-principles method is an efficient approach for the design of SACs. 18,26,27 In this study, we designed a series of SAC models with eight noble metals supported on SiO 2 and verified their stability using formation energy calculations. Subsequently, through density functional theory (DFT) calculations of the SAC capacity for hydrogen dissociation and CO 2 hydrogenation, we identified the most active SAC that could efficiently catalyze CO 2 hydrogenation to formic acid.…”

A lanthanide–tellurium heterometal encapsulated sandwich-type heteropolyoxoniobate with a 3D pcu-type hydrogen-bonded network

“…In 2002, Nyman reported the first HPONb, K 12 [Ti 2 O 2 ] [SiNb 12 O 40 ]·16H 2 O. 5 Afterwards, more and more classical heteroanions, such as PO 4 3− , SiO 4 4− , GeO 4 4− , TeO 3 2− , and AsO 4 3− were introduced into polyoxoniobates. 10–23 By comparison, the number of telluroniobates is very limited.…”

“…Heteropolyoxometalates (HPOMs) are unique and extensively explored subsets of polyoxometalates (POMs), which exhibit many kinds of structural versatility and offer potential physicochemical applications in catalysis, multifunctional materials, medicine, magnetism, nanotechnology, and so on. [1][2][3][4][5][6] It is noteworthy that the redox-active heteroanion TeO 3 2− as a template plays an important role in the self-assembly process of HPOMs. Since the first tellurium-containing polyoxoanion [TeMo 6 O 24 ] 6− was reported by Evans in 1948, 7 many other tellurium-containing polyoxoanions have been continuously discovered.…”