Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2(110) surface: a first-principles study

Literature Information

Publication Date 2016-02-03
DOI 10.1039/C5CP06835E
Impact Factor 3.676
Authors

Shiqian Wei, Zhi Zhang, Great R. Patzke


View Original

Abstract

Spin-polarized DFT+U computations have been performed to investigate the role of oxygen vacancies in dissociating H2S on the rutile TiO2(110) surface. A bridged O2c atom is demonstrated to be the most energetically favorable oxygen vacancy site, which makes V(O2c) an electron donator center and induces an isolated defect level with narrowed band gaps. A H2S molecule is adsorbed dissociatively over V(O2c), but molecularly on the perfect surface. For H2S dissociation, the HS/H intermediate state reveals the best thermal stability on both defected and perfect surfaces. Moreover, potential energy surface analysis shows that V(O2c) reduces markedly the energy barriers for the paths along H2S dissociation. This indicates oxygen vacancies to be efficient trap centers for H2S dissociation, as evidenced by a significant interfacial charge transfer promoted by vacancies. This work could provide insights into the role of oxygen vacancies in facilitating the decomposition of H2S on rutile TiO2(110) surface.

Related Literature

Liquid-phase reforming and hydrodeoxygenation as a two-step route to aromatics from lignin

Anna L. Jongerius, Pieter C. A. Bruijnincx, Bert M. Weckhuysen

2013-07-31 Paper

DOI: 10.1039/C3GC41150H

Exergetic sustainability assessment of batch versus continuous wet granulation based pharmaceutical tablet manufacturing: a cohesive analysis at three different levels

Wouter De Soete, Jo Dewulf, Philippe Cappuyns, Geert Van der Vorst, Bert Heirman, Wim Aelterman, Kris Schoeters, Herman Van Langenhove

2013-09-04 Paper

DOI: 10.1039/C3GC41185K

Synthesis of thioesters through copper-catalyzed coupling of aldehydes with thiols in water

Chih-Lun Yi, Yu-Ting Huang, Chin-Fa Lee

2013-06-28 Paper

DOI: 10.1039/C3GC40946E

Bridging racemic lactate esters with stereoselective polylactic acid using commercial lipase catalysis

Pieter Van Wouwe, Michiel Dusselier, Aurelie Basiç, Bert F. Sels

2013-08-14 Paper

DOI: 10.1039/C3GC41457D

Robust porphyrincatalysts immobilized on biogenous iron oxide for the repetitive conversions of epoxides and CO2 into cyclic carbonates

Tadashi Ema, Yuki Miyazaki, Tomoya Taniguchi, Jun Takada

2013-07-18 Paper

DOI: 10.1039/C3GC41055B

An efficient palladium catalyst on bentonite for Suzuki–Miyaura reaction at room temperature

Guodong Ding, Weitao Wang, Tao Jiang, Buxing Han

2013-09-10 Paper

DOI: 10.1039/C3GC41469H

Direct synthesis of hydrogen peroxide in water in a continuous trickle bed reactor optimized to maximize productivity

Pierdomenico Biasi, Juan García-Serna, Alice Bittante, Tapio Salmi

2013-07-01 Paper

DOI: 10.1039/C3GC40811F

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.