Significant Effect of Rh on the h-BN-Supported Ni Catalyst for Dry Reformation of CH4: Insights from Density Functional Theory and Microkinetic Analysis

2021 ◽  
Author(s):  
Yan Zhang ◽  
Gui-Chang Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ni Catalyst ◽  
Functional Theory ◽  
Supported Ni Catalyst ◽  
Supported Ni

Nano-sized nickel catalyst for deep hydrogenation of lignin monomers and first-principles insight into the catalyst preparation

2017 ◽  
Vol 5 (8) ◽  
pp. 3948-3965 ◽  
Author(s):  
Shi-Chao Qi ◽  
Lu Zhang ◽  
Hisahiro Einaga ◽  
Shinji Kudo ◽  
Koyo Norinaga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Full Range ◽  
Catalyst Preparation ◽  
Ni Catalyst ◽  
Borohydride Reduction ◽  
Functional Theory ◽  
Pyridine Complex ◽  
Insight Into

A type of nano-sized Ni catalyst supported by ZSM-5 zeolite for the deep hydrogenation of lignin monomers is prepared by borohydride reduction of a Ni2+–pyridine complex in ethanol. The mechanism of the borohydride reduction over the full range from Ni2+ to Ni0 is calculated by applying density functional theory.

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

2008 ◽  
Vol 15 (05) ◽  
pp. 567-579 ◽  
Author(s):  
WEI FAN ◽  
XIN-GAO GONG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Direction Parallel ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory ◽  
Atomic Chains ◽  
Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst

2015 ◽  
Vol 54 (22) ◽  
pp. 5901-5913 ◽  
Author(s):  
Chen Fan ◽  
Yi-An Zhu ◽  
Ming-Lei Yang ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dry Reforming ◽  
Ni Catalyst ◽  
Functional Theory ◽  
Methane Dry Reforming

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
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