Access the full text.
Sign up today, get DeepDyve free for 14 days.
Loading next page...
/lp/wiley/effects-of-oxygen-vacancy-and-pt-doping-on-the-catalytic-performance-SUIVC2RBaO
References (44)
-
Sheng-Chiang Yang, Wei‐Nien Su, J. Rick, Shawn Lin, Jyong-Yue Liu, Chun-Jern Pan, Jyhfu Lee, B. Hwang (2013)
Oxygen vacancy engineering of cerium oxides for carbon dioxide capture and reduction.ChemSusChem, 6 8
-
J. Bao, L. Gagliardi, D. Truhlar (2018)
Self-Interaction Error in Density Functional Theory: An Appraisal.The journal of physical chemistry letters, 9 9
-
Gang Liu, L. Zeng, Zhijian Zhao, Hao Tian, Tengfang Wu, Jinlong Gong (2016)
Platinum-Modified ZnO/Al2O3 for Propane Dehydrogenation: Minimized Platinum Usage and Improved Catalytic StabilityACS Catalysis, 6
-
A. Bruix, Y. Lykhach, I. Matolínová, A. Neitzel, T. Skála, N. Tsud, M. Vorokhta, V. Stetsovych, K. Ševčíková, J. Mysliveček, R. Fiala, M. Václavů, K. Prince, S. Bruyère, V. Potin, F. Illas, V. Matolín, J. Libuda, Konstantin Neyman (2014)
Maximum noble-metal efficiency in catalytic materials: atomically dispersed surface platinum.Angewandte Chemie, 53 39
-
Aaron Akah, M. Al-Ghrami (2015)
Maximizing propylene production via FCC technologyApplied Petrochemical Research, 5
-
L. Nykänen, K. Honkala (2011)
Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy SurfacesJournal of Physical Chemistry C, 115
-
G. Kresse, J. Furthmüller (1996)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Physical review. B, Condensed matter, 54 16
-
Tao Yang, R. Fukuda, S. Hosokawa, Tsunehiro Tanaka, S. Sakaki, M. Ehara (2017)
A Theoretical Investigation on CO Oxidation by Single‐Atom Catalysts M1/γ‐Al2O3 (M=Pd, Fe, Co, and Ni)Chemcatchem, 9
-
Xiaofeng Yang, Aiqin Wang, B. Qiao, Jun Li, J. Liu, Tao Zhang (2013)
Single-atom catalysts: a new frontier in heterogeneous catalysis.Accounts of chemical research, 46 8
-
P. Michorczyk, J. Ogonowski (2003)
Dehydrogenation of propane to propene over gallium oxide in the presence of CO2Applied Catalysis A-general, 251
-
Haizhi Wang, Lili Sun, Zhijun Sui, Yian Zhu, Guanghua Ye, De Chen, Xinggui Zhou, W. Yuan (2018)
Coke Formation on Pt–Sn/Al2O3 Catalyst for Propane DehydrogenationIndustrial & Engineering Chemistry Research
-
Rui You, X. Zhang, Liangfeng Luo, Yang Pan, H. Pan, Jiuzhong Yang, Lihui Wu, Xusheng Zheng, Yuekang Jin, Weixin Huang (2017)
NbOx/CeO2-rods catalysts for oxidative dehydrogenation of propane: Nb–CeO2 interaction and reaction mechanismJournal of Catalysis, 348
-
Ling Xiao, Fangping Ma, Yian Zhu, Zhijun Sui, Jinghong Zhou, Xinggui Zhou, De Chen, W. Yuan (2019)
Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysisChemical Engineering Journal, 377
-
Qinghua Chang, Kai‐Qi Wang, P. Hu, Zhijun Sui, Xinggui Zhou, De Chen, W. Yuan, Yian Zhu (2020)
Dual‐function catalysis in propane dehydrogenation over Pt 1 –Ga 2 O 3 catalyst: Insights from a microkinetic analysisAiche Journal, 66
-
Xiaoying Sun, Jiahui Xue, Yu Ren, Xinyu Li, Lijing Zhou, Bo Li, Zhenming Zhao (2020)
Catalytic Property and Stability of Subnanometer Pt Cluster on Carbon Nanotube in Direct Propane DehydrogenationChinese Journal of Chemistry
-
Aiqin Wang, Jun Li, Zhang Tao (2018)
Heterogeneous single-atom catalysisNature Reviews Chemistry, 2
-
(1993)
Ab initio molecular dynamics for liquid metals. Phys. Rev. B: Condens. Matter Mater -
M. Contreras, D. Cortés-Arriagada, Ignacio Villarroel, J. Alvarez, R. Rozas (2014)
Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory studyStructural Chemistry, 25
-
Yaoyuan Zhang, Yun Zhao, T. Otroshchenko, H. Lund, M. Pohl, U. Rodemerck, D. Linke, H. Jiao, Guiyuan Jiang, E. Kondratenko (2018)
Control of coordinatively unsaturated Zr sites in ZrO2 for efficient C–H bond activationNature Communications, 9
-
K. Kang, Tae Kim, W. Choi, Yong-ki Park, Ung Hong, Deuk Park, Chul-Jin Kim, I. Song (2015)
Dehydrogenation of propane to propylene over CrOy-CeO2-K2O/γ-Al2O3 catalysts: Effect of cerium contentCatalysis Communications, 72
-
K. Nakagawa, M. Okamura, N. Ikenaga, Toshimitsu Suzuki, Tetsuhiko Kobayashi (1998)
Dehydrogenation of ethane over gallium oxide in the presence of carbon dioxideChemical Communications
-
Gongming Wang, Yi Yang, Dongdong Han, Yat Li (2017)
Oxygen defective metal oxides for energy conversion and storageNano Today, 13
-
J. Mchugh, K. Jolley, P. Mouratidis (2020)
Ab-initio calculations of fission product diffusion on grapheneJournal of Nuclear Materials, 533
-
Bo Zheng, W. Hua, Y. Yue, Z. Gao (2005)
Dehydrogenation of propane to propene over different polymorphs of gallium oxideJournal of Catalysis, 232
-
G. Henkelman, H. Jónsson (1999)
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivativesJournal of Chemical Physics, 111
-
Ming-Lei Yang, Yian Zhu, Xinggui Zhou, Zhijun Sui, De Chen (2012)
First-Principles Calculations of Propane Dehydrogenation over PtSn CatalystsACS Catalysis, 2
-
Qinghua Chang, Q. Yin, Fangping Ma, Yian Zhu, Zhijun Sui, Xinggui Zhou, De Chen, W. Yuan (2019)
Tuning Adsorption and Catalytic Properties of α-Cr2O3 and ZnO in Propane Dehydrogenation by Creating Oxygen Vacancy and Doping Single Pt Atom: A Comparative First-Principles StudyIndustrial & Engineering Chemistry Research
-
Hongzhi Cheng, A. Selloni (2009)
Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101).The Journal of chemical physics, 131 5
-
Kartavya Bhola, J. Varghese, Liu Dapeng, Yan Liu, S. Mushrif (2017)
Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: Combined Theoretical and Experimental StudyJournal of Physical Chemistry C, 121
-
M. Ganduglia-Pirovano, A. Hofmann, J. Sauer (2007)
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challengesSurface Science Reports, 62
-
G. Fu, Xin Xu, Xin Lu, H. Wan (2005)
Mechanisms of initial propane activation on molybdenum oxides: a density functional theory study.The journal of physical chemistry. B, 109 13
-
Xiao-Gen Xiong, Takeshi Yanai (2017)
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory.Journal of chemical theory and computation, 13 7
-
Jun Zhang, Rui-Jia Zhou, Qinghua Chang, Zhijun Sui, Xinggui Zhou, De Chen, Yian Zhu (2020)
Tailoring catalytic properties of V2O3 to propane dehydrogenation through single-atom doping: A DFT studyCatalysis Today
-
F. Esch, S. Fabris, Ling Zhou, T. Montini, C. Africh, P. Fornasiero, G. Comelli, R. Rosei (2005)
Electron Localization Determines Defect Formation on Ceria SubstratesScience, 309
-
Haifeng Xiong, Sen Lin, J. Goetze, Paul Pletcher, Hua Guo, L. Kovarik, K. Artyushkova, B. Weckhuysen, A. Datye (2017)
Thermally Stable and Regenerable Platinum–Tin Clusters for Propane Dehydrogenation Prepared by Atom Trapping on CeriaAngewandte Chemie (International Ed. in English), 56
-
J. Fan, Chengyang Li, Jinzhu Zhao, Y. Shan, Hu Xu (2016)
The Enhancement of Surface Reactivity on CeO2 (111) Mediated by Subsurface Oxygen VacanciesJournal of Physical Chemistry C, 120
-
H. Metiu, S. Chrétien, Zhenpeng Hu, Bo Li, Xiaoying Sun (2012)
Chemistry of Lewis Acid–Base Pairs on Oxide SurfacesJournal of Physical Chemistry C, 116
-
Tuo Wang, F. Jiang, Gang Liu, L. Zeng, Zhijian Zhao, Jinlong Gong (2016)
Effects of Ga doping on Pt/CeO2-Al2O3 catalysts for propane dehydrogenationAiche Journal, 62
-
J. Paier, Christopher Penschke, J. Sauer (2013)
Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment.Chemical reviews, 113 6
-
M. Lundberg, Y. Nishimoto, S. Irle (2012)
Delocalization errors in a hubbard‐like model: Consequences for density‐functional tight‐binding calculations of molecular systemsInternational Journal of Quantum Chemistry, 112
-
Ming-Lei Yang, Yian Zhu, Chen Fan, Zhijun Sui, De Chen, Xinggui Zhou (2011)
DFT study of propane dehydrogenation on Pt catalyst: effects of step sites.Physical chemistry chemical physics : PCCP, 13 8
-
Yan Liu, Z. Li, Jing Lu, Kangnian Fan (2008)
Periodic Density Functional Theory Study of Propane Dehydrogenation over Perfect Ga2O3(100) SurfaceJournal of Physical Chemistry C, 112
-
Lili Lin, S. Yao, Rui Gao, X. Liang, Qiaolin Yu, Yuchen Deng, Jinjia Liu, Mi Peng, Zheng Jiang, Siwei Li, Yong-wang Li, X. Wen, Wu Zhou, Ding Ma (2019)
A highly CO-tolerant atomically dispersed Pt catalyst for chemoselective hydrogenationNature Nanotechnology, 14
-
M. García‐Melchor, N. López (2014)
Homolytic Products from Heterolytic Paths in H2 Dissociation on Metal Oxides: The Example of CeO2Journal of Physical Chemistry C, 118
- Publisher
- Wiley
- Copyright
- © 2021 SIOC, CAS, Shanghai and Wiley‐VCH GmbH
- ISSN
- 1001-604X
- eISSN
- 1614-7065
- DOI
- 10.1002/cjoc.202100135
- Publisher site
- See Article on Publisher Site
Abstract
The catalytic properties of the CeO2 catalyst for propane dehydrogenation (PDH) are examined by employing the density functional theory calculations. Surface modifications and their effects on the surface reactivity are explored by creating the oxygen vacancy and single Pt atom doping. A comparative study between the binding energies of the different PDH reaction species reveals a considerable Lewis acid‐base interaction over the pristine and defective surfaces, which dominantly strengthens the bond formation between the adsorbates and the catalyst surface, resulting in the enhancement of surface reactivity. The creation of oxygen vacancy and doping the CeO2(111) surface with single Pt atoms changes the charge distribution over the surface on account of excess 4f electrons. This electronic change increases the bond formation abilities of the inactive Ce atom and hence increases the adsorption strength. Oxygen vacancy in the defective CeO2(111) surface migrates over the surface with the addition of an appropriate adsorbate. Moreover, it is revealed that the propylene is more strongly adsorbed on the single‐Pt‐atom‐doped CeO2(111) surface than the pristine and defective surfaces, which decreases the deep dehydrogenation energy barrier and ultimately results in the lowering of the selectivity.
Journal
Chinese Journal of Chemistry – Wiley
Published: Sep 1, 2021
Keywords: ; ; ; ;