Enhancement of CO adsorption energy on defective graphene-supported Cu13 cluster and prediction with an induction energy model

Enhanced CO adsorption on α-graphyne-supported and defective graphene-supported Cu19clusters and a modified induction energy model

“…Graphyne is a 2D material composed of sp and sp 2 carbon atoms, 21,22 possessing different structures and properties from graphene, and has attracted much attention in recent studies. [23][24][25][26][27][28][29] In our previous study 20 of the adsorption of CO on Cu 13 and defective graphene-supported Cu 13 (Cu 13 /G) clusters, we found that the preferred adsorption sites are the top sites on both clusters. Compared with the pure Cu 13 cluster, the average chemisorption energy on Cu 13 /G is increased by 26%.…”

“…In our original induction energy model, 20 we defined R eff by considering the Cu 19 charge located at its center of mass. However, Table S1 from the ESI † shows that the Cu atoms in the bottom two layers (from Cu-14 to Cu-19) of the Cu 19 cluster transfer most of the charge to the support, while the other Cu atoms far away from the support transfer very little charge.…”

“…12,13 The catalytic activity of metal clusters depends strongly on the nature of the support. 14 It has been demonstrated that chemical catalytic reactivities [15][16][17][18][19][20] can be enhanced on substrates supported by two-dimensional (2D) graphene. Graphyne is a 2D material composed of sp and sp 2 carbon atoms, 21,22 possessing different structures and properties from graphene, and has attracted much attention in recent studies.…”

“…Then, the enhanced adsorption strengths on Cu 19 /aGY and Cu 19 /G compared to Cu 19 are qualitatively explained with the shift of the d-band center 32 and by the orbital-resolved, crystal orbital Hamilton population (COHP) [33][34][35][36] analysis. More importantly, we modify our original induction energy model 20 to predict the increase of adsorption energy on Cu 19 /aGY and Cu 19 /G, to improve the quantitative agreement with the adsorption energies calculated based on AIMD calculations.…”

First-principles Study on α/β/γ-FeB 6 Monolayers as Potential Gas Sensor for H 2 S and SO 2

“…Very recently, the transition metal embedded graphene as promising materials for gas sensors have been intensively investigated [47][48][49][50] . Similarly, the graphene-like α/β/γ-FeB 6 monolayers that can be regarded as borophenes with embedded Fe atoms should also have potential applications in gas sensors.…”