Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study

Pd Single‐Atom Catalysts on Nitrogen‐Doped Graphene for the Highly Selective Photothermal Hydrogenation of Acetylene to Ethylene

(2019) Shiqi Zhou et al.   ADVANCED MATERIALS

Activity and selectivity of Ni nanoclusters in the selective hydrogenation of acetylene: A computational investigation

(2018) Tahereh Abdollahi et al.   COMPTES RENDUS CHIMIE

The reaction mechanism and selectivity of acetylene hydrogenation over Ni–Ga intermetallic compound catalysts: a density functional theory study

(2018) De-Ming Rao et al.   DALTON TRANSACTIONS

The DFT study of Si-doped Pd 6 Si clusters for selective acetylene hydrogenation reaction

(2018) Yu Zhao et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT study

(2018) Yu Zhao et al.   JOURNAL OF MOLECULAR MODELING

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

The DFT Study of Single-Atom Pd1/g-C3N4 Catalyst for Selective Acetylene Hydrogenation Reaction

(2018) Yu Zhao et al.   CATALYSIS LETTERS

BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study

(2018) Wanqi Gong et al.   Royal Society Open Science

Enhancing both selectivity and coking-resistance of a single-atom Pd1/C3N4 catalyst for acetylene hydrogenation

(2017) Xiaohui Huang et al.   Nano Research

Enhancement in hydrogen molecule adsorption on B 12 N 12 nano-cluster by decoration of nickel

(2016) Ali Shokuhi Rad et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

PdZn Intermetallic Nanostructure with Pd–Zn–Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene

(2016) Huiran Zhou et al.   ACS Catalysis

Recent advances in selective acetylene hydrogenation using palladium containing catalysts

(2015) Alan J. McCue et al.   Frontiers of Chemical Science and Engineering

Metal free hydrogenation reaction on carbon doped boron nitride fullerene: A DFT study on the kinetic issue

(2012) Hongyu Wu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface

(2009) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

(2008) Felix Studt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION