Screening of transition metal doped copper clusters for CO₂ activation

Abstract

Activation of CO2 is the first step towards its reduction to more useful chemicals.

Carbon Dioxide and Water Activation by Niobium Trioxide Anions in the Gas Phase

“… 34 Apart from atomic ions, CO 2 activation was also studied in clusters of selected metals. 35 − 42 In line with the above, for cationic Cu n + clusters only nonactivated adsorption was observed, substantiated by large calculated reaction barriers hindering the activation. 41 For anionic clusters, size-selective CO 2 activation was observed for Pt n – , Co n – and C-doped Cu n – clusters, 36 , 39 , 40 whereas for neutral Cu clusters, doping with 3d elements was computationally shown to allow control over activation.…”

Quantum chemical and microkinetic study of H2 dissociation on Cu4 cluster in the gas phase

“…[7][8][9][10][11] Gas phase clusters well-defined composition and precise geometric structure are perfect model systems to investigate the reactions taking place at the active sites of complex catalyst. [12][13][14] These model systems made it possible to understand the structure -effect correlations in reaction mechanism regarding cluster size [15][16], geometry [17][18], dopant [19][20], and charge state [12][13][14][15][16][17][18][19][20][21].…”

“…In our previous work we investigated differently charged copper clusters reactions with CO2 and CO2 + H2, and we could not exclude or confirm the H2 dissociation due to the absence of characterization methods. [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] To analyze elementary steps in different conditions a microkinetic model is needed. Master equation is a well-used model for combustion reaction [35], and can form a bridge between calculations and experiments, due to their validity on different pressure ranges.…”

Density functional theoretical study of the tungsten-doped In2O3 catalyst for CO2 hydrogenation to methanol

“…1 Significant efforts are being made toward the improvement of copper-based catalysts. 7,8 New catalysts are being explored simultaneously. In 2012-2015, our group found that In 2 O 3 has outstanding activity with high methanol selectivity for CO 2 hydrogenation by using density functional theoretical (DFT) calculations 9,10 and experimental studies.…”