The catalytic performance of metal‐free defected carbon catalyst towards acetylene hydrochlorination revealed from first‐principles calculation

Defect-rich activated carbons as active and stable metal-free catalyst for acetylene hydrochlorination

(2019) Yiyang Qiu et al.   CARBON

Screening of active center and reactivity descriptor in acetylene hydrochlorination on metal-free doped carbon catalysts from first principle calculations

(2019) Sajjad Ali et al.   APPLIED SURFACE SCIENCE

Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping

(2019) Sajjad Ali et al.   Journal of Physical Chemistry C

Oxidative dehydrogenation reaction of short alkanes on nanostructured carbon catalysts: a computational account

(2018) XiaoYing Sun et al.   CHEMICAL COMMUNICATIONS

Metal–Insulator Transition and Heterostructure Formation by Glycines Self-Assembled on Defect-Patterned Graphene

(2018) F. Ersan et al.   Journal of Physical Chemistry C

Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy

(2018) Hao Xu et al.   Catalysis Science & Technology

Identifying the Active Site of N-Doped Graphene for Oxygen Reduction by Selective Chemical Modification

(2018) Tao Wang et al.   ACS Energy Letters

Electrochemical Reduction of Carbon Dioxide on Nitrogen-Doped Carbons: Insights from Isotopic Labeling Studies

(2018) Dorottya Hursán et al.   ACS Energy Letters

Structure stability and high Li storage capacity of the unzipped graphene oxide monolayer

(2018) Abdus Samad et al.   APPLIED SURFACE SCIENCE

The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study

(2018) Sajjad Ali et al.   APPLIED SURFACE SCIENCE

B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations

(2017) Chiara Ricca et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

(2017) Sajjad Ali et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of single-site gold catalysis in acetylene hydrochlorination

(2017) Grazia Malta et al.   SCIENCE

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

(2017) Sajjad Ali et al.   Journal of Materials Chemistry A

CO2 electoreduction reaction on heteroatom-doped carbon cathode materials

(2017) TianFu Liu et al.   Journal of Materials Chemistry A

Nitrogen-doped Carbon Derived from ZIF-8 as a High-performance Metal-free Catalyst for Acetylene Hydrochlorination

(2017) Songlin Chao et al.   Scientific Reports

Highly effective sites and selectivity of nitrogen-doped graphene/CNT catalysts for CO2 electrochemical reduction

(2016) Guo-Liang Chai et al.   Chemical Science

Investigation of the active species in the carbon-supported gold catalyst for acetylene hydrochlorination

(2016) Xi Liu et al.   Catalysis Science & Technology

First principles study of a SnS2/graphene heterostructure: a promising anode material for rechargeable Na ion batteries

(2016) Abdus Samad et al.   Journal of Materials Chemistry A

Oxidative dehydrogenation of isobutane on carbon xerogel catalysts

(2015) Iwona Pelech et al.   CATALYSIS TODAY

New insights into the oxidative dehydrogenation of propane on borate-modified nanodiamond

(2015) Xiaoyan Sun et al.   CHEMICAL COMMUNICATIONS

Discovery, Development, and Commercialization of Gold Catalysts for Acetylene Hydrochlorination

(2015) Peter Johnston et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development of a Heterogeneous Non-Mercury Catalyst for Acetylene Hydrochlorination

(2015) Mingyuan Zhu et al.   ACS Catalysis

Silicon carbide-derived carbon nanocomposite as a substitute for mercury in the catalytic hydrochlorination of acetylene

(2014) Xingyun Li et al.   Nature Communications

Metal-Free Carbon Catalysts for Oxidative Dehydrogenation Reactions

(2014) Wei Qi et al.   ACS Catalysis

The first principles studies on the reaction pathway of the oxidative dehydrogenation of ethane on the undoped and doped carbon catalyst

(2014) ShanJun Mao et al.   Journal of Materials Chemistry A

Theoretical Studies on Ethylene Selectivity in the Oxidative Dehydrogenation Reaction on Undoped and Doped Nanostructured Carbon Catalysts

(2013) Bo Li et al.   Chemistry-An Asian Journal

Renewable and metal-free carbon nanofibre catalysts for carbon dioxide reduction

(2013) Bijandra Kumar et al.   Nature Communications

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

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

(2009) A. V. Krasheninnikov et al.   PHYSICAL REVIEW LETTERS

Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction

(2009) K. Gong et al.   SCIENCE