High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification

Abstract

Electrocatalysis has the potential to become a more sustainable approach to generate hydrogen as a clean energy source and chemical feedstock.

Insights into the Electrocatalytic Hydrogen Evolution Reaction Mechanism on Two‐Dimensional Transition‐Metal Carbonitrides (MXene)

“…For the Nside of Ti 3 CNO 2 surface, the calculated DG H values are too positive, signifying that the electrochemical reduction reaction needs ah igh barrier.I nterestingly,Z nm odification Ti 3 CNO 2 is beneficial for the HER activity. According to previouss tudy, [31] Zn modified Ti 2 CO 2 and Ti 2 NO 2 are particularly effective in reducing j DG H j of MXene. Therefore, the calculated change of DG H values on each side of Zn system are in essence similar to pristine Ti 2 CO 2 and Ti 2 NO 2 as mentioned above.…”

“…Therefore, recent theoreticalw orks have introduced single transition metal atom on the MXene surfacea nd changed electron redistribution on the surfaceofcatalysts, leading to the enhancement of the HER activity in transition metal carbides and nitrides. [30,31] Up until now,m ore than 25 different ordered MXenes have been predicted experimentally,i ncluding Ti 3 C 2 ,M o 2 C, V 2 C, Ti 4 N 3 and Ta 4 C 3 .I na ddition to carbides and nitrides, the more com-plex titanium carbonitridem onolayer MXene( Ti 3 CN) has also been reported experimentally. [17] Moreover,T i 3 CN was also terminatedw ith O, OH and/or Fs urface groups confirmed by energy dispersive X-ray (EDX) spectroscopy analysis.T heoretically,t he structural and electronic properties of Ti 3 CN with functional groups have been explored by density functional theory methods.…”

Synthesis and photocatalytic H2‐production activity of plasma‐treated Ti3C2Tx MXene modified graphitic carbon nitride

“…In particular, the numerous hydrophilic functional groups on Ti 3 C 2 T x (T = OH/F/O) MXene promote its strong interaction with water molecules. Thus, Ti 3 C 2 T x MXene has been regarded as a good co‐catalyst in photocatalysis reaction . Recently, plasma treatment technology has been widely reported as a promising method to enhance the photocatalytic activity of catalysts .…”

“…Thus, Ti 3 C 2 T x MXene has been regarded as a good co-catalyst in photocatalysis reaction. [33][34][35][36][37] Recently, plasma treatment technology has been widely reported as a promising method to enhance the photocatalytic activity of catalysts. 38,39 However, there is rare report on studying changes of surface functional groups and photocatalytic application of plasma-treated Ti3C2Tx MXene.…”

Surface Modifications of Ti2CO2 for Obtaining High Hydrogen Evolution Reaction Activity and Conductivity: A Computational Approach

“…The layered metal carbide/ nitride MXenes have triggered considerable research interest since they were successfully obtained by etching A from MAX phase in 2011. [8][9][10][11] Owing to their high electronic conductivity and hydrophilic nature, [12,13] these MXenes exhibit potential applications in the areas of lithium battery, [14,15] supercapacitors, [16] heterogeneous catalysts [9] and newly discovered electrocatalysts for the oxygen evolution reaction (OER), [17] HER [18][19][20][21][22][23][24][25][26][27][28][29][30] and photocatalyst for CO 2 reduction. [31] The hydrophilic terminated-O after etching MAX phase [32] was recently found to efficiently drag DG H to approach zero, e. g. DG H values for HER on Ti 2 CO 2 or Mo 2 CO 2 are calculated to be À0.04 eV and 0.05 eV at low hydrogen coverage.…”