Catalytic pyrolysis of biomass with Ni/Fe-CaO-based catalysts for hydrogen-rich gas: DFT and experimental study
[Display omitted] •The Ea of RDS of critical reactions on NFC was decreased comparing with NC.•The toluene cracking is most likely to occur on NFC, while WGSR is the opposite.•The addition of Fe makes NFC have high catalytic activity and stability.•Compared with NC, NFC reduces Yliquid by 18.32% and...
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| Veröffentlicht in: | Energy conversion and management 2022-02, Vol.254, p.115246, Article 115246 |
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| creator | Wang, Jingwei Zhao, Baofeng Liu, Suxiang Zhu, Di Huang, Fayuan Yang, Huajian Guan, Haibin Song, Angang Xu, Dan Sun, Laizhi Xie, Hongzhang Wei, Wei Zhang, Wei Helmer Pedersen, Thomas |
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•The Ea of RDS of critical reactions on NFC was decreased comparing with NC.•The toluene cracking is most likely to occur on NFC, while WGSR is the opposite.•The addition of Fe makes NFC have high catalytic activity and stability.•Compared with NC, NFC reduces Yliquid by 18.32% and increases Ygas by 26.27%.•The H2 yield was increased by 18.29% to 453.34 mL/g-biomass at 650 ℃ with NFC.
The H2-rich gas produced by biomass pyrolysis with Ni-based catalysts were studied by DFT, thermodynamic simulation, and pyrolysis experiment. The complex reaction between volatiles of biomass pyrolysis was clarified through DFT calculation. The results proved that the Ea of key reactions for H2 production on Ni-Fe/CaO surface were lower than that on NC, which facilitates to produce H2. The order of the Ea of the rate determining step on Ni-Fe/CaO surface is toluene cracking reaction |
| doi_str_mv | 10.1016/j.enconman.2022.115246 |
| format | Article |
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•The Ea of RDS of critical reactions on NFC was decreased comparing with NC.•The toluene cracking is most likely to occur on NFC, while WGSR is the opposite.•The addition of Fe makes NFC have high catalytic activity and stability.•Compared with NC, NFC reduces Yliquid by 18.32% and increases Ygas by 26.27%.•The H2 yield was increased by 18.29% to 453.34 mL/g-biomass at 650 ℃ with NFC.
The H2-rich gas produced by biomass pyrolysis with Ni-based catalysts were studied by DFT, thermodynamic simulation, and pyrolysis experiment. The complex reaction between volatiles of biomass pyrolysis was clarified through DFT calculation. The results proved that the Ea of key reactions for H2 production on Ni-Fe/CaO surface were lower than that on NC, which facilitates to produce H2. The order of the Ea of the rate determining step on Ni-Fe/CaO surface is toluene cracking reaction < water-carbon reaction < Boudouard reaction < methane steam reforming reaction < methane dry reforming reaction < water gas shift reaction, indicating water gas shift reaction is the key control reaction. When the temperature is 650 ℃, Ni-Fe/CaO can effectively adsorb CO2 to break the thermodynamic equilibrium of the water gas shift reaction and promote the forward reaction to generate H2. Thermodynamic simulation and pyrolysis experiments determined that 650℃ and Ni-Fe/CaO are the most suitable reaction condition for H2 formation. Under this condition, the liquid yield of biomass pyrolysis decreased by 18.32% and the gas yield was increased by 26.27% compared to that of Ni /CaO. More importantly, the H2 yield was increased by 18.29% to 453.34 mL/g-biomass.</description><identifier>ISSN: 0196-8904</identifier><identifier>EISSN: 1879-2227</identifier><identifier>DOI: 10.1016/j.enconman.2022.115246</identifier><language>eng</language><publisher>Oxford: Elsevier Ltd</publisher><subject>Biomass ; Carbon dioxide ; Catalysts ; DFT ; H2 production ; Hydrogen production ; Iron ; Methane ; Ni-based catalysts ; Nickel ; Pyrolysis ; Pyrolysis mechanism ; Reforming ; Shift reaction ; Simulation ; Steam ; Thermodynamic equilibrium ; Thermodynamics ; Toluene ; Volatiles ; Water gas ; Yield</subject><ispartof>Energy conversion and management, 2022-02, Vol.254, p.115246, Article 115246</ispartof><rights>2022 Elsevier Ltd</rights><rights>Copyright Elsevier Science Ltd. Feb 15, 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c340t-4927cc70b4ed118375c38b38136577d639313fde8d0581cc04c0f222970873da3</citedby><cites>FETCH-LOGICAL-c340t-4927cc70b4ed118375c38b38136577d639313fde8d0581cc04c0f222970873da3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0196890422000425$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Wang, Jingwei</creatorcontrib><creatorcontrib>Zhao, Baofeng</creatorcontrib><creatorcontrib>Liu, Suxiang</creatorcontrib><creatorcontrib>Zhu, Di</creatorcontrib><creatorcontrib>Huang, Fayuan</creatorcontrib><creatorcontrib>Yang, Huajian</creatorcontrib><creatorcontrib>Guan, Haibin</creatorcontrib><creatorcontrib>Song, Angang</creatorcontrib><creatorcontrib>Xu, Dan</creatorcontrib><creatorcontrib>Sun, Laizhi</creatorcontrib><creatorcontrib>Xie, Hongzhang</creatorcontrib><creatorcontrib>Wei, Wei</creatorcontrib><creatorcontrib>Zhang, Wei</creatorcontrib><creatorcontrib>Helmer Pedersen, Thomas</creatorcontrib><title>Catalytic pyrolysis of biomass with Ni/Fe-CaO-based catalysts for hydrogen-rich gas: DFT and experimental study</title><title>Energy conversion and management</title><description>[Display omitted]
•The Ea of RDS of critical reactions on NFC was decreased comparing with NC.•The toluene cracking is most likely to occur on NFC, while WGSR is the opposite.•The addition of Fe makes NFC have high catalytic activity and stability.•Compared with NC, NFC reduces Yliquid by 18.32% and increases Ygas by 26.27%.•The H2 yield was increased by 18.29% to 453.34 mL/g-biomass at 650 ℃ with NFC.
The H2-rich gas produced by biomass pyrolysis with Ni-based catalysts were studied by DFT, thermodynamic simulation, and pyrolysis experiment. The complex reaction between volatiles of biomass pyrolysis was clarified through DFT calculation. The results proved that the Ea of key reactions for H2 production on Ni-Fe/CaO surface were lower than that on NC, which facilitates to produce H2. The order of the Ea of the rate determining step on Ni-Fe/CaO surface is toluene cracking reaction < water-carbon reaction < Boudouard reaction < methane steam reforming reaction < methane dry reforming reaction < water gas shift reaction, indicating water gas shift reaction is the key control reaction. When the temperature is 650 ℃, Ni-Fe/CaO can effectively adsorb CO2 to break the thermodynamic equilibrium of the water gas shift reaction and promote the forward reaction to generate H2. Thermodynamic simulation and pyrolysis experiments determined that 650℃ and Ni-Fe/CaO are the most suitable reaction condition for H2 formation. Under this condition, the liquid yield of biomass pyrolysis decreased by 18.32% and the gas yield was increased by 26.27% compared to that of Ni /CaO. More importantly, the H2 yield was increased by 18.29% to 453.34 mL/g-biomass.</description><subject>Biomass</subject><subject>Carbon dioxide</subject><subject>Catalysts</subject><subject>DFT</subject><subject>H2 production</subject><subject>Hydrogen production</subject><subject>Iron</subject><subject>Methane</subject><subject>Ni-based catalysts</subject><subject>Nickel</subject><subject>Pyrolysis</subject><subject>Pyrolysis mechanism</subject><subject>Reforming</subject><subject>Shift reaction</subject><subject>Simulation</subject><subject>Steam</subject><subject>Thermodynamic equilibrium</subject><subject>Thermodynamics</subject><subject>Toluene</subject><subject>Volatiles</subject><subject>Water gas</subject><subject>Yield</subject><issn>0196-8904</issn><issn>1879-2227</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNqFkLFOwzAQhi0EEqXwCsgSc9qzncQJEyhQQKroUmbLsZ3WURsHOwXy9qQEZqZbvv-_uw-hawIzAiSd1zPTKNfsZTOjQOmMkITG6QmakIznEaWUn6IJkDyNshzic3QRQg0ALIF0glwhO7nrO6tw23u364MN2FW4tG4vQ8CfttviVztfmKiQq6iUwWisfjKhC7hyHm977d3GNJG3aos3Mtzih8Uay0Zj89Uab_emGXgcuoPuL9FZJXfBXP3OKXpbPK6L52i5enop7peRYjF0UZxTrhSHMjaakIzxRLGsZBlhacK5TlnOCKu0yTQkGVEKYgXV8GrOIeNMSzZFN2Nv6937wYRO1O7gm2GloGkMLOckjwcqHSnlXQjeVKIdzpW-FwTEUa6oxZ9ccZQrRrlD8G4MmuGHD2u8CMoOpNHWG9UJ7ex_Fd_hL4WS</recordid><startdate>20220215</startdate><enddate>20220215</enddate><creator>Wang, Jingwei</creator><creator>Zhao, Baofeng</creator><creator>Liu, Suxiang</creator><creator>Zhu, Di</creator><creator>Huang, Fayuan</creator><creator>Yang, Huajian</creator><creator>Guan, Haibin</creator><creator>Song, Angang</creator><creator>Xu, Dan</creator><creator>Sun, Laizhi</creator><creator>Xie, Hongzhang</creator><creator>Wei, Wei</creator><creator>Zhang, Wei</creator><creator>Helmer Pedersen, Thomas</creator><general>Elsevier Ltd</general><general>Elsevier Science Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7ST</scope><scope>7TB</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>H8D</scope><scope>KR7</scope><scope>L7M</scope><scope>SOI</scope></search><sort><creationdate>20220215</creationdate><title>Catalytic pyrolysis of biomass with Ni/Fe-CaO-based catalysts for hydrogen-rich gas: DFT and experimental study</title><author>Wang, Jingwei ; Zhao, Baofeng ; Liu, Suxiang ; Zhu, Di ; Huang, Fayuan ; Yang, Huajian ; Guan, Haibin ; Song, Angang ; Xu, Dan ; Sun, Laizhi ; Xie, Hongzhang ; Wei, Wei ; Zhang, Wei ; Helmer Pedersen, Thomas</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c340t-4927cc70b4ed118375c38b38136577d639313fde8d0581cc04c0f222970873da3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Biomass</topic><topic>Carbon dioxide</topic><topic>Catalysts</topic><topic>DFT</topic><topic>H2 production</topic><topic>Hydrogen production</topic><topic>Iron</topic><topic>Methane</topic><topic>Ni-based catalysts</topic><topic>Nickel</topic><topic>Pyrolysis</topic><topic>Pyrolysis mechanism</topic><topic>Reforming</topic><topic>Shift reaction</topic><topic>Simulation</topic><topic>Steam</topic><topic>Thermodynamic equilibrium</topic><topic>Thermodynamics</topic><topic>Toluene</topic><topic>Volatiles</topic><topic>Water gas</topic><topic>Yield</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Jingwei</creatorcontrib><creatorcontrib>Zhao, Baofeng</creatorcontrib><creatorcontrib>Liu, Suxiang</creatorcontrib><creatorcontrib>Zhu, Di</creatorcontrib><creatorcontrib>Huang, Fayuan</creatorcontrib><creatorcontrib>Yang, Huajian</creatorcontrib><creatorcontrib>Guan, Haibin</creatorcontrib><creatorcontrib>Song, Angang</creatorcontrib><creatorcontrib>Xu, Dan</creatorcontrib><creatorcontrib>Sun, Laizhi</creatorcontrib><creatorcontrib>Xie, Hongzhang</creatorcontrib><creatorcontrib>Wei, Wei</creatorcontrib><creatorcontrib>Zhang, Wei</creatorcontrib><creatorcontrib>Helmer Pedersen, Thomas</creatorcontrib><collection>CrossRef</collection><collection>Environment Abstracts</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><jtitle>Energy conversion and management</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Jingwei</au><au>Zhao, Baofeng</au><au>Liu, Suxiang</au><au>Zhu, Di</au><au>Huang, Fayuan</au><au>Yang, Huajian</au><au>Guan, Haibin</au><au>Song, Angang</au><au>Xu, Dan</au><au>Sun, Laizhi</au><au>Xie, Hongzhang</au><au>Wei, Wei</au><au>Zhang, Wei</au><au>Helmer Pedersen, Thomas</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Catalytic pyrolysis of biomass with Ni/Fe-CaO-based catalysts for hydrogen-rich gas: DFT and experimental study</atitle><jtitle>Energy conversion and management</jtitle><date>2022-02-15</date><risdate>2022</risdate><volume>254</volume><spage>115246</spage><pages>115246-</pages><artnum>115246</artnum><issn>0196-8904</issn><eissn>1879-2227</eissn><abstract>[Display omitted]
•The Ea of RDS of critical reactions on NFC was decreased comparing with NC.•The toluene cracking is most likely to occur on NFC, while WGSR is the opposite.•The addition of Fe makes NFC have high catalytic activity and stability.•Compared with NC, NFC reduces Yliquid by 18.32% and increases Ygas by 26.27%.•The H2 yield was increased by 18.29% to 453.34 mL/g-biomass at 650 ℃ with NFC.
The H2-rich gas produced by biomass pyrolysis with Ni-based catalysts were studied by DFT, thermodynamic simulation, and pyrolysis experiment. The complex reaction between volatiles of biomass pyrolysis was clarified through DFT calculation. The results proved that the Ea of key reactions for H2 production on Ni-Fe/CaO surface were lower than that on NC, which facilitates to produce H2. The order of the Ea of the rate determining step on Ni-Fe/CaO surface is toluene cracking reaction < water-carbon reaction < Boudouard reaction < methane steam reforming reaction < methane dry reforming reaction < water gas shift reaction, indicating water gas shift reaction is the key control reaction. When the temperature is 650 ℃, Ni-Fe/CaO can effectively adsorb CO2 to break the thermodynamic equilibrium of the water gas shift reaction and promote the forward reaction to generate H2. Thermodynamic simulation and pyrolysis experiments determined that 650℃ and Ni-Fe/CaO are the most suitable reaction condition for H2 formation. Under this condition, the liquid yield of biomass pyrolysis decreased by 18.32% and the gas yield was increased by 26.27% compared to that of Ni /CaO. More importantly, the H2 yield was increased by 18.29% to 453.34 mL/g-biomass.</abstract><cop>Oxford</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.enconman.2022.115246</doi></addata></record> |
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| subjects | Biomass Carbon dioxide Catalysts DFT H2 production Hydrogen production Iron Methane Ni-based catalysts Nickel Pyrolysis Pyrolysis mechanism Reforming Shift reaction Simulation Steam Thermodynamic equilibrium Thermodynamics Toluene Volatiles Water gas Yield |
| title | Catalytic pyrolysis of biomass with Ni/Fe-CaO-based catalysts for hydrogen-rich gas: DFT and experimental study |
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