Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges

Elucidating the impact of oxygen functional groups on the catalytic activity of M–N4–C catalysts for the oxygen reduction reaction: a density functional theory and machine learning approach

“…We used a pyridine structure model of MN 4 C 36 (M = Fe, Co) terminated by hydrogen atoms to simulate the MN 4 catalyst according to previous reports. 17,49–52…”

“…We used a pyridine structure model of MN 4 C 36 (M = Fe, Co) terminated by hydrogen atoms to simulate the MN 4 catalyst according to previous reports. 17,[49][50][51][52] To evaluate the stability of the OGs@MN 4 model, we further performed ab initio molecular dynamics simulations at the B97-3c level 53 using the ORCA program: [54][55][56] structural relaxation was performed at 2 ps at 298.15 K and 1298.15 K, respectively. Fig.…”

Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

“…113 The most active sites in B-doped carbon materials are the edge carbon atoms with high electron-donating ability. 127 B-doped carbon materials exhibit interesting reactivity. P atoms have slightly less electronegativity ( χ = 2.19) than carbon, which can donate electrons to form the P–C bond and show a positive charge density.…”

Boron and Fluorine Co‐Doped Graphene/Few‐Walled Carbon Nanotube Composite as Highly Active Electrocatalyst for Oxygen Reduction Reaction

“…[33][34][35][36] High electronegativity is also one of the main reasons why fluorine has been widely used as co-dopant along with N, B and S. [37][38][39][40][41] Previous works have shown that introducing other atoms with different electronegativities than the host atomic network breaks the electroneutrality of the material and creates favorable adsorption sites for O 2 . [23,[42][43][44] The latter, which is slightly negatively charged while approaching the carbon network, favors adsorption on the positively charged sites of carbon connected to electronegative heteroatoms. [45,46] The most examined heteroatom-doped materials are nitrogendoped nanocarbons like mesoporous carbons, single-and multi-walled carbon nanotubes and graphene.…”