Electron injection study of photoexcitation effects on supported subnanometer Pt clusters for CO2 photoreduction

Physical Chemistry Chemical Physics : PCCP
Chi-Ta YangBabu Joseph

Abstract

Using density functional theory, we study the effect of injected electrons (simulating photoexcited electrons) on the energetics, structures, and binding sites available to CO2 molecules on subnanometer Pt clusters decorated onto anatase TiO2(101) surfaces, shedding light on the first and key step of CO2 photoreduction. Upon the addition of one, two, or three electrons, the O-C-O angles of adsorbed CO2 become progressively smaller in binding sites that directly contact Pt clusters, while no significant change is found in the intra bond length of the adsorbed CO2 and in the bonding distances between the adsorbed CO2 and supported clusters. The extra electrons lead to the stabilization of adsorption sites identified on neutral slabs, including previously metastable configurations, suggesting the enhancement of accessible CO2 binding sites. Furthermore, supported clusters are able to populate the electronic states of adsorbed CO2 species, facilitating the formation of the CO2- anion. To help interpret experimentally observed frequencies, conversion factors are proposed to gain insight into the charge state and O-C-O angle of the adsorbed CO2. Interestingly, upon electron addition, cluster reconstruction may exist due to the bondin...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Apr 1, 1991·Physical Review. B, Condensed Matter·V I Anisimov, O Gunnarsson
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jan 24, 2007·Journal of Computational Chemistry·Edward SanvilleGraeme Henkelman
Apr 10, 2008·The Journal of Chemical Physics·Daniel SheppardGraeme Henkelman
Jul 26, 2008·Nature Materials·Annabella Selloni
Apr 1, 2009·Nature Chemistry·J K NørskovC H Christensen
Mar 17, 2011·The Journal of Chemical Physics·Raina WanbayorVithaya Ruangpornvisuti
Jul 23, 2011·Nature Chemistry·Botao QiaoTao Zhang
Oct 7, 2011·The Journal of Chemical Physics·Dan C SorescuKenneth D Jordan
Nov 24, 2011·Nature Materials·Suljo LinicDavid B Ingram
May 24, 2012·Physical Chemistry Chemical Physics : PCCP·You HanJinli Zhang
Nov 28, 2012·Journal of the American Chemical Society·Donghwa Lee, Yosuke Kanai
Jan 10, 2013·The Journal of Chemical Physics·Zhuo ChengCynthia S Lo
Jun 15, 2013·Angewandte Chemie·Severin N HabisreutingerJacek K Stolarczyk
Aug 2, 2013·Journal of the American Chemical Society·Takane ImaokaKimihisa Yamamoto
Sep 12, 2015·Physical Chemistry Chemical Physics : PCCP·Chi-Ta YangBabu Joseph
May 4, 2017·Nature Communications·Jian WeiJian Sun
Oct 21, 2017·Physical Chemistry Chemical Physics : PCCP·Satish Kumar Iyemperumal, N Aaron Deskins
Nov 18, 2017·Physical Chemistry Chemical Physics : PCCP·Yunjun CaoMingchun Xu

❮ Previous
Next ❯

Citations


❮ Previous
Next ❯

Software Mentioned

VASP ( Vienna Ab Initio Simulation package )

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.