scholarly journals Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis

2018 ◽  
Vol 9 (16) ◽  
pp. 3925-3931 ◽  
Author(s):  
Shenjun Zha ◽  
Guodong Sun ◽  
Tengfang Wu ◽  
Jiubing Zhao ◽  
Zhi-Jian Zhao ◽  
...  
Keyword(s):  
Probability Analysis ◽  
Propane Dehydrogenation ◽  
Dehydrogenation Reaction ◽  
Bimetallic Alloy ◽  
Computational Screening ◽  
Screening Study

A probability-based computational screening study has successfully identified an optimal bimetallic alloy (Pt3In) for the propane dehydrogenation reaction.

ESR Study on the Nature of Active Site of Silica-supported Chromia in Propane Dehydrogenation Reaction

1999 ◽  
Vol 28 (8) ◽  
pp. 761-762
Author(s):  
Hu Zou ◽  
Yuwang Han ◽  
Weijie Ji ◽  
Jianyi Shen
Keyword(s):  
Active Site ◽  
Propane Dehydrogenation ◽  
Dehydrogenation Reaction

scholarly journals Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

2013 ◽  
Vol 1523 ◽  
Author(s):  
Ivano E. Castelli ◽  
Kristian S. Thygesen ◽  
Karsten W. Jacobsen
Keyword(s):  
Water Splitting ◽  
Double Perovskite ◽  
Photoelectrochemical Cell ◽  
New Combination ◽  
New Materials ◽  
Bandgap Engineering ◽  
Two Photon ◽  
Computational Screening ◽  
Conduction Bands ◽  
Screening Study

ABSTRACTComputational screening is becoming increasingly useful in the search for new materials. We are interested in the design of new semiconductors to be used for light harvesting in a photoelectrochemical cell. In the present paper, we study the double perovskite structures obtained by combining 46 stable cubic perovskites which was found to have a finite bandgap in a previous screening-study.1 The four-metal double perovskite space is too large to be investigated completely. For this reason we propose a method for combining different metals to obtain a desired bandgap. We derive some bandgap design rules on how to combine two cubic perovskites to generate a new combination with a larger or smaller bandgap compared with the constituent structures. Those rules are based on the type of orbitals involved in the conduction bands and on the size of the two cubic bandgaps. We also see that a change in the volume has an effect on the size of the bandgap. In addition, we suggest some new candidate materials that can be used as photocatalysts in one- and two-photon water splitting devices.

scholarly journals Strain in Silica-Supported Ga (III) Sites: Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity

2020 ◽  
Author(s):  
C. S. Praveen ◽  
A. P. Borosy ◽  
Christophe Copéret ◽  
Aleix Comas Vives
Keyword(s):  
Catalytic Activity ◽  
Propane Dehydrogenation ◽  
Intrinsic Activity ◽  
Dehydrogenation Reaction ◽  
The Road ◽  
Highly Active ◽  
Beta Hydride Elimination ◽  
Hydride Elimination ◽  
Single Site Catalysts ◽  
Highly Strained

<p>Well-defined Ga(III) sites on SiO<sub>2</sub> are highly active, selective, and stable catalysts in the propane dehydrogenation reaction. In this contribution, we evaluate the catalytic activity towards propane dehydrogenation of tri-coordinated and tetra-coordinated Ga(III) sites on SiO<sub>2</sub> by means of first principles calculations using realistic amorphous periodic SiO<sub>2</sub>models. We evaluated the three reaction steps in propane dehydrogenation, namely the C-H activation of propane to form propyl, the beta-hydride elimination transfer to form propene, and a Ga-hydride, and the H-H coupling to release H<sub>2</sub>, regenerating the initial Ga-O bond and closing the catalytic cycle. Our work shows how Brønsted-Evans-Polanyi relationships are followed for these three reaction steps on Ga(III) sites on SiO<sub>2</sub> and highlights the role of the strain of the reactive Ga-O pairs on such sites of realistic amorphous SiO<sub>2</sub> models. While highly strained sites are very reactive sites for the initial C-H activation, they are more difficult to regenerate. The corresponding less strained sites are not reactive enough, pointing to the need of a right balance in strain to be an effective site for propane dehydrogenation. Overall, our work provides an understanding of the intrinsic activity of acidic Ga single sites towards the propane dehydrogenation reaction and paves the road towards the design and prediction of better single-site catalysts on SiO<sub>2 </sub>for the propane dehydrogenation reaction.</p>

FeS2-anchored transition metal single atoms for high-efficient overall water splitting: A DFT computational screening study

2021 ◽  
Author(s):  
Yingju Yang ◽  
Jing Liu ◽  
Feng Liu ◽  
Zhen Wang ◽  
Dawei Wu
Keyword(s):  
Hydrogen Production ◽  
Rational Design ◽  
Water Electrolysis ◽  
Energy Crisis ◽  
Human Society ◽  
Renewable Electricity ◽  
Single Atoms ◽  
Computational Screening ◽  
High Efficient ◽  
Screening Study

Hydrogen production from water electrolysis using the renewable electricity is widely regarded as a highly promising route to solve the energy crisis of human society. However, the rational design of...

Analysis of the catalytic activity induction and deactivation of PtIn/Mg(Al)O catalysts for propane dehydrogenation reaction

RSC Advances ◽  
2015 ◽  
Vol 5 (79) ◽  
pp. 64689-64695 ◽  
Author(s):  
Ke Xia ◽  
Wan-Zhong Lang ◽  
Pei-Pei Li ◽  
Xi Yan ◽  
Ya-Jun Guo
Keyword(s):  
Catalytic Activity ◽  
Propane Dehydrogenation ◽  
Dehydrogenation Reaction ◽  
Activity Induction

The catalytic activity induction and deactivation of PtIn/Mg(Al)O catalysts for propane dehydrogenation reaction are experimentally verified.

Propane Dehydrogenation Reaction in a High-Pressure Zeolite Membrane Reactor

2021 ◽  
Author(s):  
Shailesh Dangwal ◽  
Anil Ronte ◽  
Ghader Mahmodi ◽  
Payam Zarrintaj ◽  
Jong Suk Lee ◽  
...  
Keyword(s):  
High Pressure ◽  
Membrane Reactor ◽  
Zeolite Membrane ◽  
Propane Dehydrogenation ◽  
Dehydrogenation Reaction
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