TY - JOUR
T1 - Responses to comments on “Ni nanoparticle-decorated reduced graphene oxide for non-enzymatic glucose sensing
T2 - An experimental and modeling study [Electrochim. Acta 240 (2017) 388–398]”
AU - Souissi, M.
AU - Sahara, R.
AU - Darvishi, S.
AU - Ahadian, Samad
PY - 2019/3/20
Y1 - 2019/3/20
N2 - In our recent work [Electrochim. Acta 240 (2017) 388–398], we examined the adsorption energy of glucose on graphene via Ni nanoparticles. In the present study, we have responded to comments to clarify the intricacies of dispersion effect and adsorption energies in our previous work. We have explored the performance and accuracy of some established and promising theoretical schemes, namely, the two-, three- (DFT-D2/3), and many-body (MBD@rSC) dispersion approaches, to account properly for the dispersive force contributions, which were not previously included in the system. Incorporating dispersive forces drastically increased the adsorption energy of glucose (Eads), where different active sites were obtained. The calculated energies were in the order Eads (DFT−D2) < Eads (DFT−D3) < Eads (MBD@rSC). However, because the accuracy of the preferred MBD@rSC method is closely related to the mesh-grid, it is too early to conclude which theoretical approach gives the most satisfactory results. The dependence of the glucose active site and adsorption energy was sensitive to the used theoretical approximation. Therefore, the accuracy of the selected theoretical method should be always tested or compared with the experimental data.
AB - In our recent work [Electrochim. Acta 240 (2017) 388–398], we examined the adsorption energy of glucose on graphene via Ni nanoparticles. In the present study, we have responded to comments to clarify the intricacies of dispersion effect and adsorption energies in our previous work. We have explored the performance and accuracy of some established and promising theoretical schemes, namely, the two-, three- (DFT-D2/3), and many-body (MBD@rSC) dispersion approaches, to account properly for the dispersive force contributions, which were not previously included in the system. Incorporating dispersive forces drastically increased the adsorption energy of glucose (Eads), where different active sites were obtained. The calculated energies were in the order Eads (DFT−D2) < Eads (DFT−D3) < Eads (MBD@rSC). However, because the accuracy of the preferred MBD@rSC method is closely related to the mesh-grid, it is too early to conclude which theoretical approach gives the most satisfactory results. The dependence of the glucose active site and adsorption energy was sensitive to the used theoretical approximation. Therefore, the accuracy of the selected theoretical method should be always tested or compared with the experimental data.
KW - Glucose
KW - Ni nanoparticles
KW - Non-enzymatic
KW - Reduced graphene oxide
KW - Sensor
UR - http://www.scopus.com/inward/record.url?scp=85060329489&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85060329489&partnerID=8YFLogxK
U2 - 10.1016/j.electacta.2019.01.081
DO - 10.1016/j.electacta.2019.01.081
M3 - Comment/debate
AN - SCOPUS:85060329489
VL - 300
SP - 145
EP - 149
JO - Electrochimica Acta
JF - Electrochimica Acta
SN - 0013-4686
ER -