4.6 Article

Anchoring of transition metals to CN as efficient single-atom catalysts for propane dehydrogenation

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Computational screening of single transition-metal atoms anchored to g-C9N4 as catalysts for N2 reduction to NH3

Xuxin Kang et al.

Summary: Using density functional theory calculations, the catalytic performance of transition metal atoms anchored on a graphitic carbon-nitrogen catalyst for the electrocatalytic nitrogen reduction reaction (NRR) was investigated. It was found that certain transition metals can form stable single-atom catalysts on the catalyst and exhibit high activity for NRR. Among them, tantalum, niobium, tungsten, and rhenium anchored on the graphitic carbon-nitrogen catalyst displayed the highest activity for NRR.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Understanding the origin for propane non-oxidative dehydrogenation catalysed by d2-d8 transition metals

Jianwen Liu et al.

Summary: By studying the stepwise dissociative C-H bond activation, the mechanism of non-oxidative dehydrogenation of propane is elucidated. Frontier orbital analysis indicates that a smaller gap between HOMO and LUMO results in higher reaction activity. Modulating the gap between the HOMO of propane and the LUMO of catalysts is shown to be a critical strategy for the design of catalysts for non-oxidative propane dehydrogenation.

JOURNAL OF CATALYSIS (2021)

Article Physics, Condensed Matter

First-principles investigation of dehydrogenation of Cu-doped LiBH4

Xiaohua Mo et al.

Summary: The density function theory calculations showed that Cu doping decreased the hydrogen dissociation energy, the scaled bond order between Li-H, and the band gap in the order of Cu0>Cu1>Cu2>Cu3. The weakened B-H and Li-H interactions, along with the appearance of metal-like or metallic nature upon Cu addition, may help destabilize LiBH4 and improve its dehydrogenation performances.

SOLID STATE COMMUNICATIONS (2021)

Article Chemistry, Physical

Single metal atom anchored on a CN monolayer as an excellent electrocatalyst for the nitrogen reduction reaction

Zhaoqin Chu et al.

Summary: The study revealed that single-atom catalysts formed by anchoring single metal atoms on a CN monolayer exhibit good electrical conductivity, high stability, and excellent catalytic performance for nitrogen reduction reactions. These catalysts, such as Ti@CN, can effectively suppress competitive hydrogen evolution reactions with a low onset potential. By modifying the coordination, the catalytic activity can be further improved, offering a promising catalyst for N-2 reduction to NH3.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Physics, Condensed Matter

Regulation of the Interface Binding and Elastic Properties of SiC/Ti via Doping-Induced Electronic Localization

Tingbo Zhang et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2020)

Article Chemistry, Physical

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

Fang Liu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Theoretical Investigation of On-Purpose Propane Dehydrogenation over the Two-Dimensional Ru-Pc Framework

Kaifeng Niu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Chemistry, Physical

Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

Tinnakorn Saelee et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Multidisciplinary

Graphene Defects Trap Atomic Ni Species for Hydrogen and Oxygen Evolution Reactions

Longzhou Zhang et al.

Article Chemistry, Physical

Propane dehydrogenation over supported Pt-Sn nanoparticles

Nicholas Kaylor et al.

JOURNAL OF CATALYSIS (2018)

Article Chemistry, Physical

The Positive Role of Hydrogen on the Dehydrogenation of Propane on Pt(111)

Stephanie Saerens et al.

ACS CATALYSIS (2017)

Article Chemistry, Physical

The Nature of the Isolated Gallium Active Center for Propane Dehydrogenation on Ga/SiO2

Viktor J. Cybulskis et al.

CATALYSIS LETTERS (2017)

Review Engineering, Environmental

Hydrothermal conversion of biomass waste to activated carbon with high porosity: A review

Akshay Jain et al.

CHEMICAL ENGINEERING JOURNAL (2016)

Article Chemistry, Multidisciplinary

N-, P- and B-doped mesoporous carbons for direct dehydrogenation of propane

Yuejun Song et al.

RSC ADVANCES (2016)

Article Chemistry, Multidisciplinary

Al2O3 Nanosheets Rich in Pentacoordinate Al3+ Ions Stabilize Pt-Sn Clusters for Propane Dehydrogenation

Lei Shi et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Multidisciplinary

A Stable Single-Site Palladium Catalyst for Hydrogenations

Gianvito Vile et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Physics, Condensed Matter

Phonon and electronic properties of Ti2SiC from first-principles calculations

Hui Li et al.

SOLID STATE COMMUNICATIONS (2015)

Review Chemistry, Multidisciplinary

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

Jesper J. H. B. Sattler et al.

CHEMICAL REVIEWS (2014)

Article Chemistry, Physical

Tuning selectivity and stability in propane dehydrogenation by shaping Pt particles: A combined experimental and DFT study

Ming-Lei Yang et al.

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2014)

Article Chemistry, Physical

Selectivity in Propene Dehydrogenation on Pt and Pt3Sn Surfaces from First Principles

Lauri Nykanen et al.

ACS CATALYSIS (2013)

Article Chemistry, Physical

First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts

Ming-Lei Yang et al.

ACS CATALYSIS (2012)

Article Chemistry, Multidisciplinary

Ordered mesoporous carbon catalyst for dehydrogenation of propane to propylene

Lei Liu et al.

CHEMICAL COMMUNICATIONS (2011)

Article Multidisciplinary Sciences

Linear Alkane Polymerization on a Gold Surface

Dingyong Zhong et al.

SCIENCE (2011)

Article Chemistry, Physical

Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111)

Ming-Lei Yang et al.

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2010)

Article Chemistry, Physical

Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to Other Vanadium Oxide Species

Xavier Rozanska et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Oxidative conversion of C1-C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy

Xavier Rozanska et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)

Article Physics, Condensed Matter

Hydrogen storage using functionalized saturated hydrocarbons

Manh Cuong Nguyen et al.

SOLID STATE COMMUNICATIONS (2008)

Article Chemistry, Physical

Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)

Ana Valcarcel et al.

JOURNAL OF CATALYSIS (2006)

Article Chemistry, Physical

Dehydrogenation of propane to propene over different polymorphs of gallium oxide

B Zheng et al.

JOURNAL OF CATALYSIS (2005)