Construction of Frustrated Lewis Pairs on Carbon Nitride Nanosheet for Catalytic Hydrogenation of Acetylene

2021 ◽  
Author(s):  
Qiang Wan ◽  
Juan Li ◽  
Rong Jiang ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Catalytic Hydrogenation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Lewis Pairs

Here, we study the Al or B atom doped carbon nitride (g-C3N4 and C2N) as catalysts for H2 activation and acetylene hydrogenation by density functional theory calculations. The Al or...

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

scholarly journals Cu/O Frustrated Lewis Pairs on Cu Doped CeO2(111) for Acetylene Hydrogenation: A First-Principles Study

Catalysts ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 74
Author(s):  
Shulan Zhou ◽  
Qiang Wan ◽  
Sen Lin
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Partial Hydrogenation ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Hydrogenation Catalysts ◽  
Cu Doping ◽  
Doped Ceo2 ◽  
Lewis Pairs

In this work, the H2 dissociation and acetylene hydrogenation on Cu doped CeO2(111) were studied using density functional theory calculations. The results indicated that Cu doping promotes the formation of oxygen vacancy (Ov) which creates Cu/O and Ce/O frustrated Lewis pairs (FLPs). With the help of Cu/O FLP, H2 dissociation can firstly proceed via a heterolytic mechanism to produce Cu-H and O-H by overcoming a barrier of 0.40 eV. The H on Cu can facilely migrate to a nearby oxygen to form another O-H species with a barrier of 0.43 eV. The rate-determining barrier is lower than that for homolytic dissociation of H2 which produces two O-H species. C2H2 hydrogenation can proceed with a rate-determining barrier of 1.00 eV at the presence of Cu-H and O-H species., While C2H2 can be catalyzed by two O-H groups with a rate-determining barrier of 1.06 eV, which is significantly lower than that (2.86 eV) of C2H2 hydrogenated by O-H groups on the bare CeO2(111), showing the high activity of Cu doped CeO2(111) for acetylene hydrogenation. In addition, the rate-determining barrier of C2H4 further hydrogenated by two O-H groups is 1.53 eV, much higher than its desorption energy (0.72 eV), suggesting the high selectivity of Cu doped CeO2(111) for C2H2 partial hydrogenation. This provides new insights to develop effective hydrogenation catalysts based on metal oxide.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

A strategy for enhancing the photoactivity of g-C3N4-based single-atom catalysts via sulphur doping: a theoretical study

2021 ◽  
Vol 23 (11) ◽  
pp. 6632-6640
Author(s):  
Yanqing Guo ◽  
Meng Xia ◽  
Mingkun Zhang ◽  
Jing Zou ◽  
Yue You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Density Functional ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
The Density Functional Theory

The sulphur-doping strategy was proposed to enhance the incorporation of single Pt atoms in monolayer graphitic carbon nitride and the density functional theory calculations verified it has superb photocatalytic activity.

scholarly journals Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

2016 ◽  
Vol 18 (21) ◽  
pp. 14205-14215 ◽  
Author(s):  
Marlies Hankel ◽  
Debra J. Searles
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Nitride ◽  
Storage Capacity ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Lithium Storage ◽  
Functional Theory ◽  
Ion Storage ◽  
Li Ion

We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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