Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

2010 ◽  
Vol 2 (6) ◽  
pp. 484-489 ◽  
Author(s):  
Danielle A. Hansgen ◽  
Dionisios G. Vlachos ◽  
Jingguang G. Chen
Keyword(s):  
First Principles ◽  
Bimetallic Catalysts ◽  
Decomposition Reaction ◽  
Ammonia Decomposition

scholarly journals Material Discovery and High Throughput Exploration of Ru Based Catalysts for Low Temperature Ammonia Decomposition

Materials ◽  
2020 ◽  
Vol 13 (8) ◽  
pp. 1869 ◽  
Author(s):  
Katherine McCullough ◽  
Pei-Hua Chiang ◽  
Juan D. Jimenez ◽  
Jochen A. Lauterbach
Keyword(s):  
Low Temperature ◽  
High Throughput ◽  
Bimetallic Catalysts ◽  
Active Sites ◽  
Operating Conditions ◽  
Ammonia Decomposition ◽  
Turnover Frequency ◽  
Surface Sites ◽  
Equivalent Number ◽  
Apparent Activation Energies

High throughput experimentation has the capability to generate massive, multidimensional datasets, allowing for the discovery of novel catalytic materials. Here, we show the synthesis and catalytic screening of over 100 unique Ru-Metal-K based bimetallic catalysts for low temperature ammonia decomposition, with a Ru loading between 1–3 wt% Ru and a fixed K loading of 12 wt% K, supported on γ-Al2O3. Bimetallic catalysts containing Sc, Sr, Hf, Y, Mg, Zr, Ta, or Ca in addition to Ru were found to have excellent ammonia decomposition activity when compared to state-of-the-art catalysts in literature. Furthermore, the Ru content could be reduced to 1 wt% Ru, a factor of four decrease, with the addition of Sr, Y, Zr, or Hf, where these secondary metals have not been previously explored for ammonia decomposition. The bimetallic interactions between Ru and the secondary metal, specifically RuSrK and RuFeK, were investigated in detail to elucidate the reaction kinetics and surface properties of both high and low performing catalysts. The RuSrK catalyst had a turnover frequency of 1.78 s−1, while RuFeK had a turnover frequency of only 0.28 s−1 under identical operating conditions. Based on their apparent activation energies and number of surface sites, the RuSrK had a factor of two lower activation energy than the RuFeK, while also possessing an equivalent number of surface sites, which suggests that the Sr promotes ammonia decomposition in the presence of Ru by modifying the active sites of Ru.

Impact of the ammonia decomposition reaction over an anode on direct ammonia-fueled protonic ceramic fuel cells

2020 ◽  
Vol 4 (10) ◽  
pp. 5238-5246 ◽  
Author(s):  
Kazunari Miyazaki ◽  
Hiroki Muroyama ◽  
Toshiaki Matsui ◽  
Koichi Eguchi
Keyword(s):  
Fuel Cells ◽  
Decomposition Reaction ◽  
Ammonia Decomposition ◽  
Ceramic Fuel ◽  
Decomposition Behavior ◽  
Ceramic Fuel Cells

The relation between the performance of direct ammonia-fueled SOFCs and the ammonia decomposition behavior over an anode was studied under various ammonia supply conditions.

First-principles insights into ammonia decomposition on WC (0001) surface terminated by W and C

2021 ◽  
pp. 150635
Author(s):  
Xianfa Rao ◽  
Yitao Lou ◽  
Yang Zhou ◽  
Jianbo Zhang ◽  
Shenweng Zhong
Keyword(s):  
First Principles ◽  
Ammonia Decomposition

Mechanism of Ammonia Decomposition and Oxidation on Ir(100): A First-Principles Study

2012 ◽  
Vol 116 (45) ◽  
pp. 24035-24045 ◽  
Author(s):  
Chao-zheng He ◽  
Hui Wang ◽  
Li-yuan Huai ◽  
Jing-yao Liu
Keyword(s):  
First Principles ◽  
Ammonia Decomposition ◽  
First Principles Study

First-principles study of the paths of the decomposition reaction of LiBH4

2010 ◽  
Vol 108 (10) ◽  
pp. 1263-1276 ◽  
Author(s):  
Riccarda Caputo ◽  
Andreas Züttel
Keyword(s):  
First Principles ◽  
Decomposition Reaction ◽  
First Principles Study

COx Free Hydrogen Production From Ammonia Decomposition Over Platinum Based Siliceous Materials

2012 ◽  
Vol 10 (1) ◽  
Author(s):  
Dilek Varisli ◽  
Tugba Rona
Keyword(s):  
Flow Reactor ◽  
High Surface ◽  
High Surface Area ◽  
Fixed Bed ◽  
Space Velocity ◽  
Decomposition Reaction ◽  
Ammonia Decomposition ◽  
One Pot ◽  
Free Hydrogen ◽  
Synthesis Procedure

Abstract Ammonia has become an important source for hydrogen especially for fuel cell applications that require COx free hydrogen. In this study, high surface area Pt incorporated mesoporous siliceous materials were prepared for ammonia decomposition reaction to produce clean hydrogen. The results of a fixed bed flow reactor tests, conducted using pure ammonia showed that Pt-SiO2 type catalysts which were prepared by a one-pot hydrothermal synthesis procedure were very active in ammonia decomposition, such as 72% conversion was reached at 500°C at a gas hourly space velocity of 5,100 ml/h.gcat over the catalyst prepared at Pt/Si mol ratio of 0.03. Activity of the synthesized catalysts increased with an increase in Pt loading. Platinum incorporated siliceous materials prepared by impregnation procedures were also tested in ammonia decomposition and highly promising results were obtained.

Sign in / Sign up

Export Citation Format

Share Document