Competitive adsorption and reaction mechanism on simultaneous catalytic removal of SO2, NO and Hg0 over CuO: Experimental and theoretical studies

2021 ◽  
Vol 412 ◽  
pp. 128752
Author(s):  
Lina Sun ◽  
Ping Ning ◽  
Xiaomin Zhao ◽  
Xin Song ◽  
Kai Li ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Competitive Adsorption ◽  
Theoretical Studies ◽  
Catalytic Removal ◽  
Experimental And Theoretical Studies ◽  
Removal Of So2

scholarly journals A Boron-Transfer Mechanism Mediating the Thermally Induced Revival of Frustrated Carbene−Borane Pairs from their Shelf-Stable Adducts

2021 ◽  
Author(s):  
Yoichi Hoshimoto ◽  
Mahiro Sakuraba ◽  
Takuya Kinoshita ◽  
Masaki Ohbo ◽  
Manussada Ratanasak ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Carbon Atom ◽  
Oxygen Atom ◽  
Phosphine Oxide ◽  
Theoretical Studies ◽  
Stimuli Responsive ◽  
Thermally Induced ◽  
Shelf Stable ◽  
External Stimuli ◽  
Experimental And Theoretical Studies

Combined experimental and theoretical studies allowed clarifying the reaction mechanism for the revival of frustrated carbene−borane pairs from external-stimuli-responsive classical Lewis adducts comprised of N-phosphine oxide-substituted imidazolylidenes and triarylboranes. A borane-transfer process from the carbene carbon atom to the N-phosphinoyl oxygen atom was identified as the rate-determining event for the regeneration of the FLP species, eventually enabling the heterolytic cleavage of H2.<br>

Oxidation of Disilenes: Experimental and Theoretical Studies

1994 ◽  
Vol 49 (12) ◽  
pp. 1737-1742 ◽  
Author(s):  
Kirsten L. McKillop ◽  
Robert West ◽  
Timothy Clark ◽  
Heinz Hofmann
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Product Distribution ◽  
Theoretical Studies ◽  
Mo Calculations ◽  
Tert Butyl ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
Experimental And Theoretical Studies

The oxidation of E-1,2-di-tert-butyl-1,2-dimesityl disilene (1) in benzene by gaseous dioxygen to give 2 and 3 has been studied at various temperatures and with rapid or slow addition of oxygen. The effect of various additives (amines, phosphines, THF) on the product distribution was also investigated. Ab initio MO calculations were carried out on the oxidation of H2Si=SiH2 with triplet oxygen. These led to a proposed reaction mechanism for the oxidation of 1, in which the initial intermediate is a disileneperoxy biradical 6′, which can close to give 2 or react with another molecule of disilene to give ultimately 3.

Reaction mechanism of the direct carboxylation of methanol to dimethylcarbonate: experimental and theoretical studies

2006 ◽  
Vol 40 (1-4) ◽  
pp. 71-81 ◽  
Author(s):  
Michele Aresta ◽  
Angela Dibenedetto ◽  
Carlo Pastore ◽  
Imre Pápai ◽  
Gábor Schubert
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies on competitive adsorption of aromatic compounds on reduced graphene oxides

2016 ◽  
Vol 4 (15) ◽  
pp. 5654-5662 ◽  
Author(s):  
Shujun Yu ◽  
Xiangxue Wang ◽  
Yuejie Ai ◽  
Xiaoli Tan ◽  
Tasawar Hayat ◽  
...  
Keyword(s):  
Density Functional ◽  
Competitive Adsorption ◽  
Theoretical Studies ◽  
Batch Experiments ◽  
Graphene Oxides ◽  
Functional Theory ◽  
Reduced Graphene ◽  
Reduced Graphene Oxides ◽  
The Individual ◽  
Experimental And Theoretical Studies

The individual and competitive adsorption of benzene, aniline and naphthylamine on reduced graphene oxides were studied by batch experiments and theoretical density functional theory (DFT).

scholarly journals Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt

2020 ◽  
Vol 10 (14) ◽  
pp. 4586-4592
Author(s):  
Vincent Rysak ◽  
Ruchi Dixit ◽  
Xavier Trivelli ◽  
Nicolas Merle ◽  
Francine Agbossou-Niedercorn ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Noncovalent Interactions ◽  
Theoretical Studies ◽  
Non Covalent Interactions ◽  
Experimental And Theoretical Studies ◽  
Covalent Interactions

A fluorinated borate BArF salt catalyses the reductive deoxygenation of esters to ethers by using hydrosilanes. Experimental and theoretical studies highlight the role of noncovalent interactions in the reaction mechanism.

Experimental and Theoretical Studies of the C2F4+ O Reaction:  Nonadiabatic Reaction Mechanism

2005 ◽  
Vol 109 (43) ◽  
pp. 9786-9794 ◽  
Author(s):  
Thanh Lam Nguyen ◽  
Bart Dils ◽  
Shaun Avondale Carl ◽  
Luc Vereecken ◽  
Jozef Peeters
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

scholarly journals A Boron-Transfer Mechanism Mediating the Thermally Induced Revival of Frustrated Carbene−Borane Pairs from their Shelf-Stable Adducts

2021 ◽  
Author(s):  
Yoichi Hoshimoto ◽  
Mahiro Sakuraba ◽  
Takuya Kinoshita ◽  
Masaki Ohbo ◽  
Manussada Ratanasak ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Carbon Atom ◽  
Oxygen Atom ◽  
Phosphine Oxide ◽  
Theoretical Studies ◽  
Stimuli Responsive ◽  
Thermally Induced ◽  
Shelf Stable ◽  
External Stimuli ◽  
Experimental And Theoretical Studies

Combined experimental and theoretical studies allowed clarifying the reaction mechanism for the revival of frustrated carbene−borane pairs from external-stimuli-responsive classical Lewis adducts comprised of N-phosphine oxide-substituted imidazolylidenes and triarylboranes. A borane-transfer process from the carbene carbon atom to the N-phosphinoyl oxygen atom was identified as the rate-determining event for the regeneration of the FLP species, eventually enabling the heterolytic cleavage of H2.<br>

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