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Fuel ◽  
2022 ◽  
Vol 315 ◽  
pp. 123237
Author(s):  
Hengfu Shui ◽  
Jingtao Yao ◽  
Huihui Wu ◽  
Zhanku Li ◽  
Jingchong Yan ◽  
...  

Fuel ◽  
2022 ◽  
Vol 310 ◽  
pp. 122329
Author(s):  
Judith Ugbeh Johnson ◽  
Mark Carpenter ◽  
Colleen Williams ◽  
Jean-François Pons ◽  
Dan McLaren

2022 ◽  
Vol 307 ◽  
pp. 117683
Author(s):  
Timo Wassermann ◽  
Henry Muehlenbrock ◽  
Philipp Kenkel ◽  
Edwin Zondervan

Fuel ◽  
2022 ◽  
Vol 309 ◽  
pp. 122088
Author(s):  
Teng Chen ◽  
Xin Xu ◽  
Jianqiang Hu ◽  
Li Guo ◽  
Shizhao Yang ◽  
...  

2022 ◽  
Vol 9 ◽  
Author(s):  
Carrington Moore ◽  
Difan Zhang ◽  
Roger Rousseau ◽  
Vassiliki-Alexandra Glezakou ◽  
Jean-Sabin McEwen

As climate change continues to pose a threat to the Earth due to the disrupted carbon cycles and fossil fuel resources remain finite, new sources of sustainable hydrocarbons must be explored. 2,3-butanediol is a potential source to produce butene because of its sustainability as a biomass-derived sugar. Butene is an attractive product because it can be used as a precursor to jet fuel, categorizing this work in the alcohol-to-jet pathway. While studies have explored the conversion of 2,3-butanediol to butene, little is understood about the fundamental reaction itself. We quantify the energetics for three pathways that were reported in the literature in the absence of a catalyst. One of these pathways forms a 1,3-butadiene intermediate, which is a highly exothermic process and thus is unlikely to occur since 2,3-butanediol likely gets thermodynamically trapped at this intermediate. We further determined the corresponding energetics of 2,3-butanediol adsorption on an ensemble of predetermined binding sites when it interacts with a defect-free stoichiometric RuO2(110) surface. Within this ensemble of adsorption sites, the most favorable site has 2,3-butanediol covering a Ru 5–coordinated cation. This approach is compared to that obtained using the global optimization algorithm as implemented in the Northwest Potential Energy Surface Search Engine. When using such a global optimization algorithm, we determined a more favorable ground-state structure that was missed during the manual adsorption site testing, with an adsorption energy of −2.61 eV as compared to −2.34 eV when using the ensemble-based approach. We hypothesize that the dehydration reaction requires a stronger chemical bond, which could necessitate the formation of oxygen vacancies. As such, this study has taken the first step toward the utilization of a global optimization algorithm for the rational design of Ru-based catalysts toward the formation of butene from sustainable resources.


ACS Omega ◽  
2022 ◽  
Author(s):  
Dianne Jeanne Luning Prak ◽  
Gretchen R. Simms ◽  
Terrence Dickerson ◽  
Andy McDaniel ◽  
Jim S. Cowart
Keyword(s):  

2022 ◽  
Author(s):  
Christopher B. Reuter ◽  
Tanvir I. Farouk ◽  
Steven G. Tuttle
Keyword(s):  
Jet Fuel ◽  
Lift Off ◽  

2022 ◽  
Author(s):  
Ramees Khaleel Rahman ◽  
Farhan Arafin ◽  
Robert Greene ◽  
Erik M. Ninnemann ◽  
Subith Vasu

2022 ◽  
Author(s):  
Allison Coburn ◽  
Zhibin Yang ◽  
Randall Boehm ◽  
Joshua S. Heyne

2022 ◽  
Vol 13 ◽  
pp. 100155
Author(s):  
Shaoqu Xie ◽  
Zhuoxi Li ◽  
Guodian Zhu ◽  
Conghua Yi
Keyword(s):  
Jet Fuel ◽  

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