Hydrogen transfer effect and reaction mechanism for catalytic hydrolysis of HCN in ionic liquids: A density functional theory study

Song, Xin; Ning, Ping; Li, Kai; Sun, Xin; Wang, Chi; Sun, Lei

doi:10.1016/j.cej.2018.05.056

Cited by 26 publications

(9 citation statements)

References 49 publications

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“…19,20 The molecular geometry (MgAlCeO x (110), COS, N 2 , and CO) and the adsorption energy of COS/CO/N 2 on MgAlCeO x (110) surface are calculated and optimized using the GGA/PBE method with DNP basis. 21 The cell structure of MgAlCeO x is set based on MgAlO x . The tolerance of the SCF, energy, gradient, and displacement convergence are 1.0 × 10 –6 hartree (Ha), 1.0 × 10 –5 Ha, 2.0 × 10 –3 Ha/Å, and 5.0 × 10 –3 Å, respectively.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

“…All calculations in this work are performed using Dmol 3 program in the Material Studio 2017 software package. , The molecular geometry (MgAlCeO x (110), COS, N 2 , and CO) and the adsorption energy of COS/CO/N 2 on MgAlCeO x (110) surface are calculated and optimized using the GGA/PBE method with DNP basis . The cell structure of MgAlCeO x is set based on MgAlO x .…”

Section: Methodsmentioning

confidence: 99%

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Experimental and Theoretical Studies on the Influence of Carrier Gas for COS Catalytic Hydrolysis over MgAlCe Composite Oxides

et al. 2019

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Catalytic hydrolysis of carbonyl sulfide (COS) over metal frameworks derived MgAlCe composite oxides catalyst is investigated under N 2 and CO atmosphere. A combination of experimental and theoretical methods, including in situ IR, X-ray photoelectron spectroscopy, and density functional theory calculations, is used to explain the difference of catalytic activity. Research results indicate that M–OH groups play the most important role in COS hydrolysis, but the distribution of the M–OH groups is affected by CO. There is no competitive adsorption effect between N 2 and COS on the surface of catalyst but CO and COS. Meanwhile, the hydrolysis reaction of COS is an instantaneous reaction and a noninstantaneous reaction under N 2 and CO atmosphere, respectively. In general, under N 2 atmosphere, COS is directly adsorbed on the surface of the catalyst and most of the −OH groups are adsorbed as M–OH formation. Under CO atmosphere, most of the active sites occur as CO due to the competitive adsorption effect.

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Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Experimental and Theoretical Studies on the Influence of Carrier Gas for COS Catalytic Hydrolysis over MgAlCe Composite Oxides

et al. 2019

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“…Além disso, a migração do hidrogênio para o-carboneto próximo da ligação amida é considerada o principal mecanismo de fragmentação da EM (Kenny et al, 1992). Maclot et al (2013) mostraram que a migração intramolecular ultrarrápida de hidrogênio compete com a esperada repulsão colúmbica, mas a presença de uma frequência imaginária específica representa um excelente método para identificar os estados de transição, que corresponde ao modo de resposta (Song et al, 2018). Estudando a migração intramolecular no processo de fragmentação em EM, Alsheikh et al (2015) relataram que átomos de hidrogênio com cargas atômicas próximas de zero eram capazes de migrar e que a fraca interação eletrostática entre átomos de hidrogênio e carbono favorecem a migração.…”

Section: Estudos Sobre Espectrometria De Massas E Quânticaunclassified

Cálculos químicos quânticos e seus usos

Sales

Souza

Bezerra

et al. 2021

RSD

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Neste trabalho, apresentamos estudos que utilizaram a química quântica como uma ferramenta de previsão comportamentos da química e da física molecular, que forneceram dados altamente precisos e quantitativos sobre sistemas moleculares. Iniciamos por rever a teoria da estrutura eletrônica baseada na função das ondas, enfatizando a hierarquia N-eletrônica da teoria dos pares-cluster e a hierarquia de um electrão de conjuntos de bases consistentes de correlação. Posteriormente, mostramos estudos realizados em diversas áreas da química em que os dados quânticos foram usados para estudar comportamentos de compostos em diversas áreas da química moderna. Uma grande vantagem do uso da química quântica computacional é a possibilidade de estudar mecanísticas que não são experimentalmente viáveis de serem executadas, mas os dados fornecidos por ela garantem grande confiabilidade dos dados apresentados. A química computacional se tornou uma ferramenta de grande utilidade na química moderna.

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“…Comparison of four treatments for reduction of cyanide content of bitter almond oil HCN is a colourless and very volatile poison, thus posing a deadly threat to the unprepared and unprotected population because of its acute toxicity (Seredych et al, 2009;Song et al, 2018). Hence, reducing the cyanide content is important.…”

Section: Fatty Acid Compositionmentioning

confidence: 99%

Reduction of cyanide content of bitter almond and its oil using different treatments

Zhang

Zhao²,

Chen

et al. 2019

Int J of Food Sci Tech

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Summary To reduce the cyanide content of bitter almond oil, four treatments were investigated. The optimal parameters were obtained, under which loss of cyanide of 79.4%, 87.2%, 98.3% and 98.4% were achieved for baking, microwave, water boiling and ultrasonic treatment, respectively. The effects of treatments on the physicochemical properties of bitter almond oil showed no significant differences. All treatments could reduce the cyanide content in bitter almond oil, and ultrasonic treatment was the most optimal treatment. The loss of cyanide was 98.4% when the ultrasonic power was 700 W for 50 min of treatment. Ultrasonic power and time had remarkable effect on the reduction of cyanide content. The proposed treatments could be applied to reduce the cyanide content in bitter almond oil.

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Hydrogen transfer effect and reaction mechanism for catalytic hydrolysis of HCN in ionic liquids: A density functional theory study

Cited by 26 publications

References 49 publications

Experimental and Theoretical Studies on the Influence of Carrier Gas for COS Catalytic Hydrolysis over MgAlCe Composite Oxides

Experimental and Theoretical Studies on the Influence of Carrier Gas for COS Catalytic Hydrolysis over MgAlCe Composite Oxides

Cálculos químicos quânticos e seus usos

Reduction of cyanide content of bitter almond and its oil using different treatments

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