Dataset DOI: 10.5061/dryad.5qfttdzm9

Description of the data and file structure

Raw and processed data (2DMSR.zip) for "Studies of the mechanically induced reactivity of graphene with water using a 2D-materials strain reactor" are included. Inside Figure Files and SI Figure Files folders, the optical images, instrument schematics, Raman point spectra, and reaction energy landscapes presented throughout this paper for the discussion of the mechanochemical hydrolysis of water on a single-layer graphene surface under strain are available as high resolution files (.tiff). Inside experimental data folder, Excel spreadsheets (.xlsx) relay the processed spectral data from the raw data .wip files (software for Witec Project analysis software). Spectral data were processed using OriginPro with all Raman spectra normalized to the Raman G peak. Raw data for computational analysis are included in the computational data folder.

This dataset accompanies the publication:

"Studies of the mechanically induced reactivity of graphene with water using a 2D-materials strain reactor"

It includes all figures, experimental measurements, and density functional theory (DFT) data used in the study.

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Files and Variables

Folder Overview

Experimental Data

The .wip files with the naming convention 2DMSR Raw Data - month-date-year represent the raw optical and spectral data collected during the experiments, including photographs of the caps and time-resolved spectra. These files can be viewed in by Witec Project analysis software. Along with the .wip files we have provided the .xlsx files that represent all processed spectral data from the .wip files.

1.    2DMSR Control Experiment D to G Ratio Data

    a.    4 suspended graphene pores observed over 70 min.

    b.    Column (A) is time elapsed in minutes, and columns (B-E) are the D to G ratios obtained from the spectral data provided in File 2. Column (F) is the average value of the D to G ratio for the 4 pores.

2.    2DMSR Control Experiment Spectral Data

  a.    Raw spectral data for 1 suspended graphene pore observed over 70 min.

  b.    Column (A) is wavenumber position in 1/cm.

  c.     Columns (B-F) are the corresponding spectral intensities (in CCD cts) for each wavenumber position in Column (A).

3.    2DMSR Control Experiment Strain Data

  a.    4 suspended graphene pores observed over 70 min.

  b.    Column (A) is time elapsed in minutes, and columns (B-E) are the strain values as percentages (%e) calculated from ε = 0.02(ω_G − ω_G⁰) − 0.028(ω_2D − ω_2D⁰) . Column (F) is the average strain value for the 4 pores.

4.    2DMSR Strained Experiment Spectral Peak Data

  a.    Important peak information from spectra in File 6.

  b.    Column (A) is time elapsed in minutes.

  c.     Columns (B-G) are the wavenumber position (1/cm) of the Raman peaks over the strained experiment.

  d.    Columns (H-M) are the integrated areas captured by those peaks in (B-G). 

  e.    Columns (N-S) are the spectral intensities/heights of peaks in CCD cts.

5.    2DMSR Strained Experiment D to G Ratio and Strain Data

  a.    D to G ratios and calculated strain over time.

  b.    Column (A) is time elapsed in minutes.  

  c.     Columns (B-C) are the D and D’ to G ratios. Column (D) is the calculated strain. Empty cells in Column (C) occur because the D’ peak is not always detected.

6.    2DMSR Strained Experiment Spectral Data

  a.    Raw spectral data for strained experiment.

  b.    Column (A) is wavenumber position in 1/cm.

  c.     Columns (B-AF) are spectral intensities in CCD cts for each spectrum acquired every 3 minutes. The first cell in each column is the time in minutes.

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Computational Data

All computational data were generated using Quantum Espresso.

.out/.out*: Quantum Espresso output files. Due to the simulation time limit, some of calculations don't converged until the second (.out1) or third time rerunning (.out2). Files can be accessed by text editor (such as Sublime Text or Vim) or viewed by programs like ASE, XCrySDen

.in: Quantum Espresso input files used to define simulation parameters. Files can be accessed by text editor (such as Sublime Text or vim) or viewed by programs like ASE and XCrySDen

.dat: Energy information for each intermediate state from nudged elastic band (NEB) calculations. Files can be accessed using standard text editors.

.axsf/.crd: Atomic coordinate information for each intermediate state from NEB calculations. Files can be accessed using standard text editors.

Flat

All DFT calculations for the flat graphene system

• dft_wt_two_h_defects (Data corresponding to Table SI1 (flat graphene section))
  • is: initial state structure optimization (before water dissociation)
  • fs: finial state structure optimization (after water dissociation) 

• neb_with_epoxy_and_hydroxy (Used in Figure SI2)
  NEB calculation to determine the transition state (TS) for H₂O interacting with
  one epoxy (O*) and one hydroxyl (OH*) defect on flat graphene.
  • neb_trans_state_1: the first transition state calculation with both epoxy and hyrodxy group on the graphene surface
  • neb_trans_state_2: the first transition state calculation with both epoxy and hyrodxy group on the graphene surface

• neb_with_two_epoxy (Used in Figure 7b)
  NEB calculation for TS search of H₂O interacting with two epoxy (O* groups on flat graphene.Includes optimized initial and final states.

• neb_wo_defects (Used in Figure 7a)
  NEB calculation for H₂O adsorption on defect-free flat graphene. Initial and final states are optimized structures.

• neb_wt_one_epoxy (Used in Figure SI3)
  NEB calculation to identify the TS for H₂O interacting with one epoxy (O*) defect on flat graphene. Includes optimized initial and final structures.

• pure_graphene (Optimized pristine flat graphene structure.)

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curved_graphene

All DFT calculations for the curved graphene system

• dft_wt_two_h_defects
  Data corresponding to Table SI1 (curved graphene section).
  • is: initial state structure optimization (before water dissociation)
  • fs: final state structure optimization (after water dissociation)
• neb_wo_defects (Used in Figure 7a)
  NEB calculation for the TS of H₂O interacting with defect-free curved graphene
  Initial and final optimized structures are provided.

• neb_wt_epoxy_hydroxy (Used in Figure SI2)
  NEB calculation for H₂O interacting with one epoxy (O*) and one hydroxyl (OH*) defect on curved graphene. Initial and final states are optimized structures.

• neb_wt_two_epoxy (Used in Figure 7b)
  NEB calculation for the TS of H₂O interacting with two epoxy (O*) groups on curved graphene. Initial and final optimized structures provided.

• neb_wt_one_epoxy (Used in Figure SI3)
  NEB calculation for the TS of H₂O interacting with one epoxy (O*) defect on curved graphene. Initial and final optimized structures included.

• pure_surface (Optimized pristine curved graphene structure)

Code/software

N/A

Access information

Other publicly accessible locations of the data:

• https://doi.org/10.6084/m9.figshare.26765020