CO₂ adsorption on hydroxylated In₂O₃(110)

Abstract

Co-adsorption of H2 modifies CO2 activation on In2O3(110).

Hydrogen adsorption on In2O3(111) and In2O3(110)

“…The displacement by hydrogenation has been reported previously for In 2 O 3 (110). 21 The average hydrogen adsorption energy is À2.59, À1.69, À1.10, À1. 22 H 2 4 0).…”

“…[9][10][11][12] In 2 O 3 has recently attracted significant attention as a viable catalyst for conversion of CO 2 to H 3 COH. [13][14][15][16][17][18][19][20][21] In 2 O 3 supported on ZrO 2 has been reported to be highly active and selective under industrially relevant synthesis conditions (T = 573 K, P = 50 Bar, H 2 /CO 2 = 4 : 1). 13 Very recently, improved catalytic activity for this reaction was reported for Pd dispersed on In 2 O 3 .…”

“…[14][15][16] The presence of oxygen vacancies has been calculated to slightly reduce the barrier for dissociation. 14,16 In a recent study using DFT-calculations, 21 it was suggested that activation of H 2 on pristine In 2 O 3 (110) is facile, with a barrier of only 0.3 eV. Moreover, it was proposed that the surface is heavily hydroxylated under typical reaction conditions (T = 573 K, P H 2 = 10-50 Bar).…”

“…20 The different results reported for In 2 O 3 (110) and In 2 O 3 (111) may suggest that H 2 activation and surface hydroxylation depend on the surface orientation. However, the different coverages and thermodynamic conditions considered in the two studies 14,21 might influence the results. Thus, an investigation that accounts for different coverages is needed.…”

“…Thus, an investigation that accounts for different coverages is needed. Additionally, the DFT results on In 2 O 3 surface properties reported so far in the literature [14][15][16]21 have been performed with the general-gradient approximation (GGA). The incomplete cancellation of the electron self-interaction in GGA is known to underestimate oxide band-gaps and give a spurious over-delocalization.…”