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Recent progress from first principles computational studies is presented for catalytic properties of nanostructured carbon catalysts in the oxidative dehydrogenation (ODH) reaction of short alkanes. Firstly, a brief introduction is given on the development of carbon catalysts in ODH since 1970. Oxygen functional groups have pivotal importance for ODH on nanostructured carbon catalysts. We discuss the oxidation process by HNO3 on pristine and defective carbon materials. The interactions between the oxygen molecule (oxidant) and the nanostructured carbon catalysts are quantitatively calibrated. Moreover the different nucleophilic abilities of oxygen functional groups are carefully compared and the strongest nucleophilic sites are proposed. The active sites and detailed reaction pathway are revealed from several computational studies. Diketone/quinone groups are generally considered to be the active centers in ODH. A reaction pathway via radical formation is considered as the favorable path. Furthermore, single ketone and carbon sites are verified to be active in ODH from the analysis of aromaticity. Heteroatom doping effects in ODH are examined. Nitrogen doping is found to be very reactive towards oxygen molecule activation. Other dopants such as boron, phosphorous and sulfur also have positive effects on the reactivity of ODH. Extensive calculations suggest that the BEP relation is applicable for the doped nanostructured carbon catalysts. In the end, an outlook for the future direction of the computational study is supplied.

Platinum nanoparticles (Pt NPs) immobilized on a N-doped graphene@Al2O3 hybrid support (Al2O3@CNx) were synthesized and employed for low temperature CO oxidation. The superior catalytic activity was attributed to a strong metal–support interaction between Pt NPs and the N-doped graphene surface which was also confirmed in the direct dehydrogenation reaction.

Exploring the potential catalytic applications of boron-doped carbon materials is a fascinating challenge. Here we describe that boron-doped onion-like carbon and carbon nanotubes as metal-free catalysts exhibit excellent catalytic activity and stability in nitroarene reduction under a stoichiometric amount of reductant.

For the first time, we give a fundamental understanding of the effect of borate-modified nanodiamond on propane oxidative dehydrogenation reaction. Upon increasing the loading amount of borate on the carbon surface, the propene selectivity shows a volcanic curve. The adsorption sites of borate at different loading amounts are thoroughly considered.

A highly dispersed Ru/OCNT catalyst synthesized through a facile ethylene glycol reduction approach shows more uniform particle size distribution with ∼1.0 nm compared with that prepared through a conventional impregnation method. Moreover, it also has good thermal stability evidenced by an in situ TEM study.

Positively charged bulk Au particles with size of 20–150 nm were formed on amino-modified porous polydivinylbenzene (Au/PN), which showed superior catalytic performance and good recyclability in the aerobic oxidation of styrene.

A three-dimensional bubble graphene film, with controllable and uniform macropores and tailorable microstructure, was fabricated by a facile hard templating strategy and exhibit extraordinary electrochemical capacitance with high rate capability (1.0 V s(-1)).

Au nanoparticles with small sizes (1–4 nm) were effectively formed on Mg–Al mixed oxides (Au/MAO), which showed superior catalytic performances and good recyclability in aerobic homocoupling of phenylboronic acid.

Multiwalled carbon nanotubes grafted with various amino groups show high activity and stability when used as basic catalysts for the transesterification of triglycerides.

Dynamic surface rearrangement and thermal stability of N-functional groups on carbon nanotubes (CNTs), obtained by functionalization of pristine CNTs with NH(3), were studied by temperature-programmed XPS and MS: a link between the stability of the functional group and decomposition temperature have been established and a conversion into graphitic nitrogen was observed.

Natural bentonite mineral, without any wet chemical treatment, was used directly to catalyze the growth of multi-wall CNTs and the produced CNTs/bentonite as an integrated composite stably catalyzed the oxidative dehydrogenation reaction over a long period of time; this concept provides a highly economical way for large-scale synthesis of nanocarbons and manufacture of styrene synthesis catalysts.

By finely tuning the TEOS/P123 molar ratio of the octane/water/P123/TEOS quadruple emulsion system and by controlling the synthesis conditions, an ultrafine emulsion system was isolated, under the confinement of which, nanoscale silica particles with ordered large mesopores (approximately 13 nm) have been successfully constructed; the obtained mesoporous silica particles have an unusual ultrafast enzyme adsorption speed and the amount of enzyme that can be immobilized is larger than that of conventional mesoporous silica, which has potential applications in the fast separation of biomolecules.