The dry (CO2) reforming of CH4 (DRM) for syngas production is presently one of the most promising processes for CO2 utilization. Revealing the role of oxygen defects at ZrO2/Pd catalyst in DRM is crucial for the rational design and regulation of highly efficient and stable catalyst. This work employed first-principle calculations and microkinetic modeling to explore the DRM reaction mechanism on ZrO2/Pd at the atomic level. It is found that the reduction of perfect ZrO2 into Zr is impossible but the full reduction of hydroxylated zirconia ZrOxHy into Zr is feasible thermodynamically under the ultrahigh vacuum condition. The formation of O vacancy at the hy-droxylated phase boundary of ZrO2/Pd is feasible kinetically and thermodynamically as well. The yielded coordinatively unsaturated metal active center at the phase boundary of ZrO2/Pd can efficiently activate CO2 and promote the rate-limiting step of DRM. Both density-functional theory calculations and microkinetic modeling revealed a low surface carbon coverage at the phase boundary of ZrO2/Pd. This work proves the vital role of O vacancy and metal-oxide phase boundary in improving the DRM activity.
机构:
Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Chatla, Anjaneyulu
Almanassra, Ismail W.
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Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Almanassra, Ismail W.
Kallem, Parashuram
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Khalifa Univ Sci & Technol, Ctr Membranes & Adv Water Technol CMAT, POB 127788, Abu Dhabi, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Kallem, Parashuram
Atieh, Muataz Ali
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Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Univ Sharjah, Coll Engn, Chem & Water Desalinat Engn Program, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Atieh, Muataz Ali
Alawadhi, Hussain
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Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Univ Sharjah, Coll Sci, Dept Appl Phys & Astron, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Alawadhi, Hussain
Akula, Venugopal
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CSIR Indian Inst Chem Technol, Catalysis & Fine Chem Div, Hyderabad 500007, Telangana, IndiaUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Akula, Venugopal
Banat, Fawzi
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h-index: 0
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Khalifa Univ Sci & Technol, Ctr Membranes & Adv Water Technol CMAT, POB 127788, Abu Dhabi, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
机构:
ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, Shanghai 201210, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
Chen, Shuyue
Zaffran, Jeremie
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ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R ChinaShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
Zaffran, Jeremie
Yang, Bo
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ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R ChinaShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
机构:
Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Diao, Yanan
Zhang, Xiao
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Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Zhang, Xiao
Liu, Yang
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Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Liu, Yang
Chen, Bingbing
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Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Chen, Bingbing
Wu, Guohao
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Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Wu, Guohao
Shi, Chuan
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Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
机构:
Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Chatla, Anjaneyulu
Almanassra, Ismail W.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Almanassra, Ismail W.
Kallem, Parashuram
论文数: 0引用数: 0
h-index: 0
机构:
Khalifa Univ Sci & Technol, Ctr Membranes & Adv Water Technol CMAT, POB 127788, Abu Dhabi, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Kallem, Parashuram
Atieh, Muataz Ali
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Univ Sharjah, Coll Engn, Chem & Water Desalinat Engn Program, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Atieh, Muataz Ali
Alawadhi, Hussain
论文数: 0引用数: 0
h-index: 0
机构:
Univ Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Univ Sharjah, Coll Sci, Dept Appl Phys & Astron, Sharjah, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Alawadhi, Hussain
Akula, Venugopal
论文数: 0引用数: 0
h-index: 0
机构:
CSIR Indian Inst Chem Technol, Catalysis & Fine Chem Div, Hyderabad 500007, Telangana, IndiaUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
Akula, Venugopal
Banat, Fawzi
论文数: 0引用数: 0
h-index: 0
机构:
Khalifa Univ Sci & Technol, Ctr Membranes & Adv Water Technol CMAT, POB 127788, Abu Dhabi, U Arab EmiratesUniv Sharjah, Res Inst Sci & Engn, Sharjah, U Arab Emirates
机构:
ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, Shanghai 201210, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
Chen, Shuyue
Zaffran, Jeremie
论文数: 0引用数: 0
h-index: 0
机构:
ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R ChinaShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
Zaffran, Jeremie
Yang, Bo
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h-index: 0
机构:
ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R ChinaShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
机构:
Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Diao, Yanan
Zhang, Xiao
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h-index: 0
机构:
Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Zhang, Xiao
Liu, Yang
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Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Liu, Yang
Chen, Bingbing
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h-index: 0
机构:
Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Chen, Bingbing
Wu, Guohao
论文数: 0引用数: 0
h-index: 0
机构:
Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China
Wu, Guohao
Shi, Chuan
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h-index: 0
机构:
Dalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R ChinaDalian Univ Technol, State Key Lab Fine Chem, Sch Chem Engn, Dalian 116024, Peoples R China