CO2 adsorption on hydroxylated In2O3(110)

Literature Information

Publication Date 2019-08-20
DOI 10.1039/C9CP04097H
Impact Factor 3.676
Authors

Alvaro Posada-Borbón, Henrik Grönbeck


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Abstract

Catalytic synthesis of methanol from CO2 is one route to produce added-value chemicals from a greenhouse gas. Here, density functional theory calculations and ab initio thermodynamics are used to study CO2 adsorption on In2O3(110) in the presence of H2 and H2O. We find that the surface is heavily hydroxylated by either H2 or H2O and that hydroxylation promotes H2-induced vacancy formation. Moreover, CO2 adsorbs rather in a CO2− configuration on hydroxylated In2O3(110) than on oxygen vacancy sites. The results suggest that hydroxylation-induced oxidation-state changes of In-ions play a significant role in CO2 adsorption and activation during methanol synthesis.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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