Sulfation of a PdO(101) methane oxidation catalyst: mechanism revealed by first principles calculations

2019 ◽  
Vol 9 (1) ◽  
pp. 232-240 ◽  
Author(s):  
Ryan Lacdao Arevalo ◽  
Susan Meñez Aspera ◽  
Hiroshi Nakanishi
Keyword(s):  
Catalytic Activity ◽  
Methane Oxidation ◽  
First Principles ◽  
Sulfur Poisoning ◽  
Oxidation Catalyst ◽  
First Principles Calculations ◽  
Oxidation Of Methane

PdO efficiently catalyzes the oxidation of methane but suffers tremendously from sulfur poisoning that lowers its catalytic activity.

scholarly journals Performance and Regeneration of Methane Oxidation Catalyst for LNG Ships

2021 ◽  
Vol 9 (2) ◽  
pp. 111
Author(s):  
Kati Lehtoranta ◽  
Päivi Koponen ◽  
Hannu Vesala ◽  
Kauko Kallinen ◽  
Teuvo Maunula
Keyword(s):  
Methane Oxidation ◽  
Sulfur Poisoning ◽  
Oxidation Catalyst ◽  
Lean Burn ◽  
Marine Fuel ◽  
Efficient Catalyst ◽  
Worst Case ◽  
Exhaust Temperature ◽  
Unintended Effect ◽  
Methane Slip

Liquefied natural gas (LNG) use as marine fuel is increasing. Switching diesel to LNG in ships significantly reduces air pollutants but the methane slip from gas engines can in the worst case outweigh the CO2 decrease with an unintended effect on climate. In this study, a methane oxidation catalyst (MOC) is investigated with engine experiments in lean-burn conditions. Since the highly efficient catalyst needed to oxidize methane is very sensitive to sulfur poisoning a regeneration using stoichiometric conditions was studied to reactivate the catalyst. In addition, the effect of a special sulfur trap to protect the MOC and ensure long-term performance for methane oxidation was studied. MOC was found to decrease the methane emission up to 70–80% at the exhaust temperature of 550 degrees. This efficiency decreased within time, but the regeneration done once a day was found to recover the efficiency. Moreover, the sulfur trap studied with MOC was shown to protect the MOC against sulfur poisoning to some extent. These results give indication of the possible use of MOC in LNG ships to control methane slip emissions.

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Effects of Supports on Hydrogen Adsorption on Pt Clusters

2008 ◽  
Vol 139 ◽  
pp. 41-46 ◽  
Author(s):  
K. Okazaki-Maeda ◽  
Y. Morikawa ◽  
Shingo Tanaka ◽  
Masanori Kohyama
Keyword(s):  
Catalytic Activity ◽  
First Principles ◽  
Carbon Materials ◽  
Hydrogen Adsorption ◽  
Nano Particles ◽  
High Dispersion ◽  
Graphene Sheets ◽  
First Principles Calculations ◽  
Small Clusters ◽  
Atom Absorption

Pt nano-particles are supported on carbon materials at the electrode catalysts of protonexchange menbrane fuel cells. Pt nano-particles are desirable to be strongly adsorbed on carbon materials for high dispersion, although strong Pt-C interactions may affect the catalytic activity of small clusters. Thus we have examined H-atom absorption on Pt clusters supported or unsupported on graphene sheets, using first-principles calculations. For Pt-atom/graphene systems, a H atom is more weakly adsorbed than for a free Pt atom, and the H-Pt interaction becomes weaker if the interaction between a Pt atom and graphene becomes stronger. For the Ptn-cluster/graphene systems (n=2-4), the H-Pt interactions are also substantially changed from those for free Pt clusters. In the Pt clusters on graphene, the Pt-Pt distances are substantially changed associated with the electronicstructure changes by the Pt-C interactions. These structural and electronic changes in the Pt clusters as well as the presence of graphene itself seem to cause the changes in the absorption energies and preferential sites of H-atom absorption.

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

scholarly journals Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

RSC Advances ◽  
2017 ◽  
Vol 7 (77) ◽  
pp. 48819-48824 ◽  
Author(s):  
Mingguang Wang ◽  
Zhu Wang
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
First Principles ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Pyridinic Nitrogen

We have investigated the potential catalytic activity of a single Ni atom incorporated with pyridinic nitrogen graphene (Ni-3N-G) in CO oxidation with first-principles calculations.

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

CATALYTIC ACTIVITY FOR METHANE OXIDATION OF GOETHITE SUPPORTED ON ALUMINA

2006 ◽  
Vol 20 (25n27) ◽  
pp. 4249-4254 ◽  
Author(s):  
KEI-ICHIRO MURAI ◽  
KOHEI TOMITA ◽  
SUGURU TOJO ◽  
TOSHIHIRO MORIGA ◽  
ICHIRO NAKABAYASHI
Keyword(s):  
Catalytic Activity ◽  
Specific Surface ◽  
Methane Oxidation ◽  
Model Experiment ◽  
The Other ◽  
Catalytic Activities ◽  
Surface Areas ◽  
Oxidation Of Methane ◽  
Other Hand ◽  
Specific Surface Areas

Two kinds of α- Fe 2 O 3 catalysts supported on χ- Al 2 O 3 and γ- Al 2 O 3 were synthesized. α- Fe 2 O 3 was prepared from α- FeOOH . As a model experiment, an investigation was made with the oxidation of methane. As all catalysts with various Fe contents supported on χ- Al 2 O 3 with various Fe contents had higher specific surface areas than those supported on γ- Al 2 O 3, α- Fe 2 O 3/χ- Al 2 O 3 catalyst has higher catalytic activities than α- Fe 2 O 3/γ- Al 2 O 3 catalyst. From SEM-EDS analyses, it is concluded that in α- Fe 2 O 3/χ- Al 2 O 3 catalyst, α- Fe 2 O 3 exists mainly on the surface of the support, because of flatness of the surface of χ- Al 2 O 3. On the other hand, in the case of α- Fe 2 O 3/γ- Al 2 O 3 catalyst, as the surface of support, γ- Al 2 O 3, is uneven, α- Fe 2 O 3 do not partially exist on the surface but in the pores.

Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

2019 ◽  
Vol 21 (23) ◽  
pp. 12201-12208 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Systematic Study ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Spin Polarized ◽  
Novel Strategy

We performed a systematic study of CO oxidation on a single Pt atom supported on penta-graphene (Pt/PG) by utilizing spin-polarized first-principles calculations. The results manifested that Pt/PG, as a single-atom catalyst, exhibited excellent catalytic activity toward CO oxidation and provided a novel strategy for the design of single-atom catalysts based on penta-graphene.

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