Universal transition state scaling relations for (de)hydrogenation over transition metals

2011 ◽  
Vol 13 (46) ◽  
pp. 20760 ◽  
Author(s):  
S. Wang ◽  
V. Petzold ◽  
V. Tripkovic ◽  
J. Kleis ◽  
J. G. Howalt ◽  
...  
Keyword(s):  
Transition Metals ◽  
Transition State ◽  
Scaling Relations

scholarly journals Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number

2021 ◽  
Author(s):  
Changhyeok Choi ◽  
Sungho Yoon ◽  
Yousung Jung
Keyword(s):  
Transition State ◽  
Coordination Number ◽  
Active Sites ◽  
Methane Activation ◽  
Single Atom ◽  
Scaling Relations ◽  
Scaling Relationship ◽  
Relationship Of

The scaling relationship of methane activation via a radical-like transition state shifts toward a more reactive region with decreasing coordination number of the active sites.

scholarly journals Trypsin inhibition by ferrocene

2005 ◽  
pp. 203-213 ◽  
Author(s):  
Zoran Kukric ◽  
Mirjana Zabic
Keyword(s):  
Transition Metals ◽  
Transition State ◽  
Active Site ◽  
Inhibitory Activity ◽  
Inhibitory Effect ◽  
Trypsin Activity ◽  
Sandwich Compounds ◽  
Trypsin Inhibition ◽  
The Family ◽  
Direct Binding

Many transition metals and their complexes show inhibitory effect on someproteolytic enzymes, including trypsin. Their inhibitory activity is based on the direct binding to the active site of trypsin, mimicking formation of a five-coordinate transition state required for the reaction. The influence of ferrocene on trypsin activity using N-?-benzoyl-DL-arginine p-nitroanilide as a substrate was investigated. Ferrocene was selected as a potential inhibitor because it belongs to the family oforganometallic, so called "sandwich " compounds, and its cyclopentadienyl rings might have an appropriate geometry. It was found that ferrocene decreases trypsin activity and the K. for ferrocene was found to be 39.8.

scholarly journals Correction: Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity

2018 ◽  
Vol 8 (19) ◽  
pp. 5116-5116
Author(s):  
Xiaoyang Liu ◽  
Wei An ◽  
Yixing Wang ◽  
C. Heath Turner ◽  
Daniel E. Resasco
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Scaling Relations ◽  
Bond Scission ◽  
Mechanism Transition

Correction for ‘Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity’ by Xiaoyang Liu et al., Catal. Sci. Technol., 2018, 8, 2146–2158.

Examining the Linearity of Transition State Scaling Relations

2015 ◽  
Vol 119 (19) ◽  
pp. 10448-10453 ◽  
Author(s):  
Philipp N. Plessow ◽  
Frank Abild-Pedersen
Keyword(s):  
Transition State ◽  
Scaling Relations

General scaling relations and prediction of transition state energies in CHA/AlPO-34-structured zeolite catalysis related to the methanol-to-olefins conversion

2019 ◽  
Vol 9 (9) ◽  
pp. 2245-2252 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Zai-Ku Xie
Keyword(s):  
Transition State ◽  
Acid Strength ◽  
Scaling Relations ◽  
Zeolite Catalysis ◽  
Charge Variation ◽  
Fast Prediction

Scaling relations of transition state (TS) energies with the acid strength were established. The inherent scaling relations and the acidity sensitivity dependence on charge variation enable fast prediction of TS energies in zeolite catalysis.

scholarly journals Accessing the C–C transition state energy on transition metals

2019 ◽  
Vol 21 (45) ◽  
pp. 25328-25333 ◽  
Author(s):  
Hassan Aljama ◽  
Frank Abild-Pedersen
Keyword(s):  
Transition Metals ◽  
Transition State ◽  
State Energy ◽  
Active Area ◽  
Transition State Energy

The search for catalysts that can efficiently convert large hydrocarbons has been an active area of research for decades.

Transition-state scaling relations in zeolite catalysis: influence of framework topology and acid-site reactivity

2015 ◽  
Vol 5 (5) ◽  
pp. 2814-2820 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Rasmus Y. Brogaard ◽  
Zai-Ku Xie ◽  
Felix Studt
Keyword(s):  
Transition State ◽  
Acid Site ◽  
Dispersion Interaction ◽  
Scaling Relations ◽  
Ammonia Adsorption ◽  
Adsorption Enthalpy ◽  
Zeolite Catalysis ◽  
Methanol Reactions

Transition-state enthalpies in olefin–methanol reactions scale linearly with ammonia adsorption enthalpy as descriptor of acid site reactivity in zeolite catalysis. The slopes of these scaling relations vary with dispersion interaction with the framework.

Using scaling relations to understand trends in the catalytic activity of transition metals

2008 ◽  
Vol 20 (6) ◽  
pp. 064239 ◽  
Author(s):  
G Jones ◽  
T Bligaard ◽  
F Abild-Pedersen ◽  
J K Nørskov
Keyword(s):  
Catalytic Activity ◽  
Transition Metals ◽  
Scaling Relations

Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity

2018 ◽  
Vol 8 (8) ◽  
pp. 2146-2158 ◽  
Author(s):  
Xiaoyang Liu ◽  
Wei An ◽  
Yixing Wang ◽  
C. Heath Turner ◽  
Daniel E. Resasco
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Bond Length ◽  
Metal Catalysts ◽  
Scaling Relations ◽  
Bond Scission ◽  
Mechanism Transition ◽  
Good Descriptor

Small means big: DFT-calculated C–O bond length of adsorbed intermediates can serve as a good descriptor for predicting the C–O bond scission reactivity of phenolics over metal catalysts.

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