Adsorption, diffusion, and dissociation of molecular oxygen at defected TiO2(110): A density functional theory study

M. D. Rasmussen; L. M. Molina; B. Hammer

doi:10.1063/1.1631922

Adsorption, diffusion, and dissociation of molecular oxygen at defected TiO2(110): A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1631922 ◽

2004 ◽

Vol 120 (2) ◽

pp. 988-997 ◽

Cited By ~ 206

Author(s):

M. D. Rasmussen ◽

L. M. Molina ◽

B. Hammer

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Periodic Density Functional Theory Study of the Dissociative Adsorption of Molecular Oxygen over La2O3

The Journal of Physical Chemistry B ◽

10.1021/jp020492x ◽

2002 ◽

Vol 106 (25) ◽

pp. 6543-6547 ◽

Cited By ~ 37

Author(s):

Michael S. Palmer ◽

Matthew Neurock ◽

Michael M. Olken

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Dissociative Adsorption ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of Atomic and Molecular Oxygen Adsorption on Au Clusters

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20110438 ◽

2011 ◽

Vol 27 (05) ◽

pp. 1068-1074 ◽

Cited By ~ 3

Author(s):

GUO Xiao-Wei ◽

◽

TENG Bo-Tao ◽

YUAN Jin-Huan ◽

ZHAO Yun ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Oxygen Adsorption ◽

Density Functional Theory Study ◽

Functional Theory ◽

Au Clusters

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Density functional theory study of the structural and bonding mechanism of molecular oxygen (O 2 ) with C 3 Si

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2018.02.027 ◽

2018 ◽

Vol 101 ◽

pp. 294-298 ◽

Cited By ~ 1

Author(s):

Saroj K. Parida ◽

C. Behera ◽

Sridhar Sahu

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Bonding Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Re Cluster/HZSM-5 Catalysis for Direct Phenol Synthesis from Benzene and Molecular Oxygen: Active Re Structure and Reaction Mechanism

Topics in Catalysis ◽

10.1007/s11244-009-9225-1 ◽

2009 ◽

Vol 52 (6-7) ◽

pp. 880-887 ◽

Cited By ~ 6

Author(s):

T. Sasaki ◽

M. Tada ◽

Y. Iwasawa

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Molecular Oxygen ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Phenol Synthesis

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Oxygen Vacancy Formation on Rutile TiO2(110) and Its Interaction with Molecular Oxygen: A Theoretical Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp074869g ◽

2007 ◽

Vol 111 (45) ◽

pp. 16941-16945 ◽

Cited By ~ 18

Author(s):

Nurbosyn U. Zhanpeisov ◽

Hiroshi Fukumura

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Molecular Oxygen ◽

Density Functional ◽

Theoretical Density ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Rutile Tio2 ◽

Oxygen Vacancy Formation

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Density functional theory study on the activation of molecular oxygen on a stepped gold surface in an aqueous environment: a new approach for simulating reactions in solution

Physical Chemistry Chemical Physics ◽

10.1039/c3cp54384f ◽

2014 ◽

Vol 16 (9) ◽

pp. 4176 ◽

Cited By ~ 22

Author(s):

Jialong Liu ◽

Xiao-Ming Cao ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Gold Surface ◽

Aqueous Environment ◽

Density Functional Theory Study ◽

Functional Theory ◽

New Approach

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ChemInform Abstract: Periodic Density Functional Theory Study of the Dissociative Adsorption of Molecular Oxygen over La2O3.

ChemInform ◽

10.1002/chin.200239002 ◽

2010 ◽

Vol 33 (39) ◽

pp. no-no

Author(s):

Michael S. Palmer ◽

Matthew Neurock ◽

Michael M. Olken

Keyword(s):

Density Functional Theory ◽

Molecular Oxygen ◽

Density Functional ◽

Dissociative Adsorption ◽

Density Functional Theory Study ◽

Functional Theory

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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