Using catalytic methane decomposition techniques to produce H2 could advance renewable energy development. Selecting the proper catalyst for this method is essential for efficient hydrogen production. We used reactive molecular simulations to examine methane's decomposition reaction and the formation of H2 molecules on a Ni (1 1 0) surface. The results show that the dissociation of H atoms on Ni (1 1 0) surfaces produced H2 molecules. The reaction reached saturation because the Ni (1 1 0) surface was covered by methane fragments. These exhibited enhanced adsorption as the H atoms’ dissociation intensified. As the number of hydrogen atoms bonded to methane fragments decreased, the adsorption energy of methane fragments decreased.
{"title":"Reactive Molecular Simulations of Catalytic Methane Decomposition on Ni (1 1 0) Surface","authors":"Rizal Arifin, Yoyok Winardi, Zulkarnain, Abdurrouf, Darminto, Norhasnidawani Johari, Ali Selamat","doi":"10.1002/ceat.202300445","DOIUrl":"https://doi.org/10.1002/ceat.202300445","url":null,"abstract":"<p>Using catalytic methane decomposition techniques to produce H<sub>2</sub> could advance renewable energy development. Selecting the proper catalyst for this method is essential for efficient hydrogen production. We used reactive molecular simulations to examine methane's decomposition reaction and the formation of H<sub>2</sub> molecules on a Ni (1 1 0) surface. The results show that the dissociation of H atoms on Ni (1 1 0) surfaces produced H<sub>2</sub> molecules. The reaction reached saturation because the Ni (1 1 0) surface was covered by methane fragments. These exhibited enhanced adsorption as the H atoms’ dissociation intensified. As the number of hydrogen atoms bonded to methane fragments decreased, the adsorption energy of methane fragments decreased.</p>","PeriodicalId":10083,"journal":{"name":"Chemical Engineering & Technology","volume":"48 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143111858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
To obtain thermodynamic and kinetic data of sodium hypophosphite, such as solubility and metastable zone, respectively, the solubility data for sodium hypophosphite in the temperature range of 298.15–373.15 K were obtained using a dynamic method. These data were then fitted to the Apelblat and Van't Hoff equations, and the corresponding model parameters were determined. The effects of stirring intensity and cooling rate on the width of the metastable zone of sodium hypophosphite in water were studied. The findings indicated that an increase in stirring intensity reduced the width of the metastable zone, whereas an increase in cooling rate resulted in its widening. The self-consistent NýVlt and Sangwal metastable zone models were employed to calculate nucleation dynamic parameters in conjunction with classical nucleation theory. The results showed that the nucleation order was 2.311–3.361 over the investigated temperature range. 316.15 K is the critical temperature point at which sodium hypophosphite transforms into a dominant nucleation mode. The solid–liquid interface tension decreased rapidly with the increase of saturation temperature, and the solid–liquid interface tension is 1.167–2.638 mJ m−2.
{"title":"Determination of Solubility and Metastable Zone of Sodium Hypophosphite and Nucleation Kinetics","authors":"Jianbo Liu, Tianjian Zhang, Hang Su, Xin Xu","doi":"10.1002/ceat.202400186","DOIUrl":"https://doi.org/10.1002/ceat.202400186","url":null,"abstract":"<p>To obtain thermodynamic and kinetic data of sodium hypophosphite, such as solubility and metastable zone, respectively, the solubility data for sodium hypophosphite in the temperature range of 298.15–373.15 K were obtained using a dynamic method. These data were then fitted to the Apelblat and Van't Hoff equations, and the corresponding model parameters were determined. The effects of stirring intensity and cooling rate on the width of the metastable zone of sodium hypophosphite in water were studied. The findings indicated that an increase in stirring intensity reduced the width of the metastable zone, whereas an increase in cooling rate resulted in its widening. The self-consistent NýVlt and Sangwal metastable zone models were employed to calculate nucleation dynamic parameters in conjunction with classical nucleation theory. The results showed that the nucleation order was 2.311–3.361 over the investigated temperature range. 316.15 K is the critical temperature point at which sodium hypophosphite transforms into a dominant nucleation mode. The solid–liquid interface tension decreased rapidly with the increase of saturation temperature, and the solid–liquid interface tension is 1.167–2.638 mJ m<sup>−2</sup>.</p>","PeriodicalId":10083,"journal":{"name":"Chemical Engineering & Technology","volume":"48 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143110916","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Daniel Niehaus, Anastasios Lyberis, Selma Iraqi Houssaini, Zeynep Perçin, Gregor Liebsch, Paul Bubenheim, Marko Hoffmann, Andreas Liese, Michael Schlüter
Utilizing pressure as a process parameter can make biotechnological processes more efficient and attractive compared to established ones. This paper presents a high-pressure reactor setup for enzymatically catalyzed gas–liquid reactions, which can be operated up to 15.0 MPa. The reactor is equipped with optical measurement technology for inline and in situ monitoring of the oxygen concentration under high-pressure conditions. The setup is characterized by assessing the influence of the process parameter pressure on the conversion of the glucose oxidation to d-glucono-δ-lactone by immobilized glucose oxidase. The study demonstrates that the increased oxygen availability due to higher solubility reduces the reaction time in a batch reactor from 270 to 90 min.
{"title":"High-Pressure Reactor Technology for Aerated Biotransformations","authors":"Daniel Niehaus, Anastasios Lyberis, Selma Iraqi Houssaini, Zeynep Perçin, Gregor Liebsch, Paul Bubenheim, Marko Hoffmann, Andreas Liese, Michael Schlüter","doi":"10.1002/ceat.202400043","DOIUrl":"https://doi.org/10.1002/ceat.202400043","url":null,"abstract":"<p>Utilizing pressure as a process parameter can make biotechnological processes more efficient and attractive compared to established ones. This paper presents a high-pressure reactor setup for enzymatically catalyzed gas–liquid reactions, which can be operated up to 15.0 MPa. The reactor is equipped with optical measurement technology for inline and in situ monitoring of the oxygen concentration under high-pressure conditions. The setup is characterized by assessing the influence of the process parameter pressure on the conversion of the glucose oxidation to <span>d</span>-glucono-<i>δ</i>-lactone by immobilized glucose oxidase. The study demonstrates that the increased oxygen availability due to higher solubility reduces the reaction time in a batch reactor from 270 to 90 min.</p>","PeriodicalId":10083,"journal":{"name":"Chemical Engineering & Technology","volume":"48 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/ceat.202400043","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143119734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}