Origin of Enhanced Ammonia Synthesis on Ru–Co Catalysts Unraveled by Density Functional Theory

ACS Catalysis ◽  
2022 ◽  
pp. 1090-1097
Author(s):  
Mosab Jaser Banisalman ◽  
Min-Cheol Kim ◽  
Sang Soo Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Functional Theory ◽  
Co Catalysts

Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for Ziegler-Natta polymerization

2005 ◽  
Vol 106 (3) ◽  
pp. 588-598 ◽  
Author(s):  
Benoît Champagne ◽  
Valérie Cavillot ◽  
Jean-Marie André ◽  
Philippe François ◽  
Ardéchir Momtaz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Co Catalysts

scholarly journals A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory

2021 ◽  
Vol 8 (11) ◽  
Author(s):  
Constantinos D. Zeinalipour-Yazdi ◽  
Justin S. J. Hargreaves ◽  
Said Laassiri ◽  
C. Richard A. Catlow
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Supported Catalysts ◽  
Metal Nitrides ◽  
Dissociative Mechanism ◽  
Functional Theory ◽  
Associative Mechanism ◽  
Fe Catalyst ◽  
Nano Cluster

In this review, we present the recent progress in ammonia synthesis research using density functional theory (DFT) calculations on various industrial catalysts, metal nitrides and nano-cluster-supported catalysts. The mechanism of ammonia synthesis on the industrial Fe catalyst is generally accepted to be a dissociative mechanism . We have recently found, using DFT techniques, that on Co 3 Mo 3 N (111) surfaces, an associative mechanism in the synthesis of ammonia can offer a new low-energy pathway that was previously unknown. In particular, we have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies which can activate dinitrogen, thereby promoting the associative mechanism. These fundamental studies suggest that a promising route to the discovery of low-temperature ammonia synthesis catalysts will be to identify systems that proceed via the associative mechanism, which is closer to the nitrogen-fixation mechanism occurring in nitrogenases.

Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

2018 ◽  
Vol 357 ◽  
pp. 213-222 ◽  
Author(s):  
Atsushi Ishikawa ◽  
Toshiki Doi ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Catalytic Performance ◽  
Theory Analysis ◽  
Functional Theory

Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction

2020 ◽  
Vol 8 (8) ◽  
pp. 4533-4543 ◽  
Author(s):  
Hongyan Li ◽  
Zhifeng Zhao ◽  
Qinghai Cai ◽  
Lichang Yin ◽  
Jingxiang Zhao
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Functional Theory ◽  
Doped Graphene ◽  
Density Functional Theory Computations ◽  
Dual Atom

By means of comprehensive density functional theory computations, the FeRh dimer embedded in N-doped graphene was screened as a quite promising electrocatalyst with dual-atom centered sites for ammonia synthesis from N2 fixation.

Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

2019 ◽  
Vol 151 (6) ◽  
pp. 064708 ◽  
Author(s):  
Kota Murakami ◽  
Yuta Tanaka ◽  
Sasuga Hayashi ◽  
Ryuya Sakai ◽  
Yudai Hisai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Functional Theory

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document