Agent skill

Nrr Overpotential

A skill your agent uses when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

AGPL-3.0Auto-check passed

Install Nrr Overpotential

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG nrr-overpotential --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/nrr .claude/skills/nrr-overpotential && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Paste into Claude Code

Install the "nrr-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr into .claude/skills/nrr-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "nrr-overpotential", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG nrr-overpotential --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/nrr .agents/skills/nrr-overpotential && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "nrr-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr into .agents/skills/nrr-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "nrr-overpotential", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG nrr-overpotential --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/nrr .cursor/skills/nrr-overpotential && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "nrr-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr into .cursor/skills/nrr-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "nrr-overpotential", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/nrr

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG nrr-overpotential --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/nrr .gemini/skills/nrr-overpotential && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "nrr-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr into .gemini/skills/nrr-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "nrr-overpotential", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG nrr-overpotential

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/nrr .github/skills/nrr-overpotential && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "nrr-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr into .github/skills/nrr-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "nrr-overpotential", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG nrr-overpotential --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/nrr .opencode/skills/nrr-overpotential && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "nrr-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/nrr into .opencode/skills/nrr-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "nrr-overpotential", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: nrr-overpotential
GitHub stars: 205
Token cost: ~2k tokens
SKILL.md length: 636 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

A skill your agent uses when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

Works in 5 steps: Create workflow → Build slab and adsorbate structures → For each intermediate: geo_opt --> freq… → …
The user asks about NRR (nitrogen reduction reaction)
SKILL.md covers Theory: Distal Pathway…, Discussion Checkpoints, MCP Tool: catgo_catalysis… and Parameters, plus 4 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Nrr Overpotential is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

Its SKILL.md is about 2k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.

The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user asks about NRR (nitrogen reduction reaction)
Ammonia synthesis
The electrochemical reduction of N2 to NH3 on a catalyst surface

Example prompts

“/nrr-overpotential”

Workflow steps

5 steps, taken from the step headings in SKILL.md.

Create workflow
Build slab and adsorbate structures
For each intermediate: geo_opt --> freq --> gibbs_energy
Add gas-phase references (N2, H2, NH3)
Compute overpotential

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. It shows what the files ask for, not the result of running them.

Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
No scripts in the folder and no shell commands in SKILL.md (its code samples are json).
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.

Context cost

Nrr Overpotential loads about 2k tokens when it runs. Until then it costs about 46 tokens; SKILL.md has 636 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~46
When it runs · the whole SKILL.md, loaded when a task matches: ~2k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.

SKILL.md

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 636 words, ~1,959 tokens.

Download SKILL.mdSave it as .claude/skills/nrr-overpotential/SKILL.md (or your agent's skills folder).

name: nrr-overpotential
description: Use when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.
tags: analysis, catalysis, NRR, nitrogen, ammonia

NRR Overpotential Calculation

Theory: Distal Pathway (6-Electron Transfer)

N2 --> *N2H --> *NNH2 --> *N + NH3 --> *NH --> *NH2 --> NH3

The first protonation step (N2 --> *N2H) is typically rate-limiting. The thermodynamic equilibrium potential for N2 + 6H+ + 6e- --> 2NH3 is -0.16 V vs RHE at 298 K.

Overpotential

eta_NRR = max(dG_steps) + U_eq

where U_eq = -0.16 V (thermodynamic potential for N2 reduction).

Atom-Balanced Free Energy Steps (Distal Pathway, CHE Convention)

Using the computational hydrogen electrode: G(H+ + e-) = 0.5 * G(H2) at U=0V. Each step must balance all atoms (N, H) on both sides:

Step 1: * + N2(g) + H+ + e- --> *N2H
  dG1 = G(*N2H) - G(*) - G(N2) - 0.5*G(H2)

Step 2: *N2H + H+ + e- --> *NNH2
  dG2 = G(*NNH2) - G(*N2H) - 0.5*G(H2)

Step 3: *NNH2 + H+ + e- --> *N + NH3(g)
  dG3 = G(*N) + G(NH3) - G(*NNH2) - 0.5*G(H2)

Step 4: *N + H+ + e- --> *NH
  dG4 = G(*NH) - G(*N) - 0.5*G(H2)

Step 5: *NH + H+ + e- --> *NH2
  dG5 = G(*NH2) - G(*NH) - 0.5*G(H2)

Step 6: *NH2 + H+ + e- --> * + NH3(g)
  dG6 = G(*) + G(NH3) - G(*NH2) - 0.5*G(H2)

Important: All G values must be Gibbs free energies (from geo_opt + freq + gibbs_energy chain), NOT raw DFT electronic energies. Using E_DFT instead of G omits ZPE and entropy, leading to errors of 0.2-0.5 eV per step.

pH Correction

At non-zero pH, each proton-transfer step is corrected by:

dG_i(pH) = dG_i - 0.059 * pH   (eV, at 298 K)

This shifts the free energy of every (H+ + e-) transfer by -0.059 eV per pH unit (Nernst relation). At pH 0, no correction is needed.

Simplified Descriptor

The binding energy of the first protonation intermediate (*N2H) is the primary descriptor for NRR activity. A strong *N2H binding activates N2 but may trap intermediates; weak binding gives poor N2 activation.

Discussion Checkpoints

🔴 Must discuss with user:

Pathway choice — distal vs alternating vs enzymatic; different pathways have different intermediates and rate-limiting steps; distal is most common on metal surfaces but alternating dominates on some single-atom catalysts
Surface choice — Miller index, composition, and defect sites; Fe(110) and Mo-based catalysts are canonical NRR surfaces
Functional — must be consistent across all 5+ intermediates; SCAN may give different N2 activation barriers than PBE
ISPIN — must be 2 for NRR; N2 activation is spin-dependent, especially on Fe, Mo, and other magnetic substrates; ISPIN=1 gives qualitatively wrong energetics

🟡 Recommend confirming:

Competing HER — always compare dG_N2H with dG_H* on the same surface; a good NRR catalyst must suppress HER (dG_H* > 0)
N2 reference state — gas-phase N2 is extremely stable (9.79 eV bond); must use consistent G(N2) from freq + gibbs with phase="gas"

🟢 Safe defaults:

6-electron distal pathway
U_eq = -0.16 V vs RHE (thermodynamic equilibrium potential)
CHE reference: G(H+ + e-) = 0.5*G(H2)

MCP Tool: catgo_catalysis action="nrr"

Basic NRR Overpotential (Single Descriptor)

Using only the first protonation step energy:

json

{"tool": "catgo_catalysis", "arguments": {
  "action": "nrr",
  "params": {
    "dG_N2H": 0.5
  }
}}

Full Pathway Analysis

Provide multiple intermediate energies for a more detailed analysis:

json

{"tool": "catgo_catalysis", "arguments": {
  "action": "nrr",
  "params": {
    "dG_N2H": 0.50,
    "dG_NNH2": 0.35,
    "dG_N": -0.20,
    "dG_NH": -0.45,
    "dG_NH2": -0.30,
    "dG_NH3": -0.10,
    "pathway": "distal"
  }
}}

Alternating Pathway

json

{"tool": "catgo_catalysis", "arguments": {
  "action": "nrr",
  "params": {
    "dG_N2H": 0.65,
    "pathway": "alternating"
  }
}}

Show full SKILL.md (275 more words)Show less

Parameters

Parameter	Type	Default	Description
dG_N2H	float	--	Free energy of first protonation (eV), required
dG_NNH2	float	null	Free energy of *NNH2 intermediate (eV)
dG_N	float	null	Free energy of *N intermediate (eV)
dG_NH	float	null	Free energy of *NH intermediate (eV)
dG_NH2	float	null	Free energy of *NH2 intermediate (eV)
dG_NH3	float	null	Free energy of NH3 desorption step (eV)
pathway	string	"distal"	Pathway: `distal`, `alternating`, or `enzymatic`
equilibrium_potential	float	-0.16	Thermodynamic potential (V vs RHE)

Return Format

json

{
  "overpotential": 0.34,
  "limiting_step": 1,
  "step_energies": [0.50],
  "pathway": "distal",
  "dG_N2H": 0.50
}

Complete MCP Workflow: NRR on Fe(110)

1. Create workflow

json

{"tool": "catgo_workflow", "arguments": {
  "action": "create", "name": "NRR on Fe(110)"
}}

2. Build slab and adsorbate structures

For each intermediate (*N2H, *NNH2, *N, *NH, *NH2):

json

{"tool": "catgo_structure", "arguments": {
  "action": "slab", "miller_index": [1,1,0],
  "min_slab_size": 12.0, "min_vacuum_size": 15.0
}}

3. For each intermediate: geo_opt --> freq --> gibbs_energy

json

{"tool": "catgo_workflow", "arguments": {
  "action": "add_node", "workflow_id": "wf_nrr",
  "node_type": "geo_opt",
  "params": {"software": "vasp", "ENCUT": 520, "ISPIN": 2,
             "system_name": "*N2H"}
}}

json

{"tool": "catgo_workflow", "arguments": {
  "action": "add_node", "workflow_id": "wf_nrr",
  "node_type": "freq", "depends_on": "task_n2h_opt",
  "params": {"software": "vasp", "freeze_mode": "layers",
             "freeze_layers": 4, "system_name": "*N2H"}
}}

json

{"tool": "catgo_workflow", "arguments": {
  "action": "add_node", "workflow_id": "wf_nrr",
  "node_type": "gibbs_energy",
  "params": {"phase": "adsorbed", "system_name": "*N2H"}
}}

4. Add gas-phase references (N2, H2, NH3)

All gas-phase references need geo_opt --> freq --> gibbs with phase="gas":

json

{"tool": "catgo_fetch", "arguments": {
  "action": "molecule", "query": "nitrogen"
}}

json

{"tool": "catgo_fetch", "arguments": {
  "action": "molecule", "query": "ammonia"
}}

5. Compute overpotential

After all Gibbs energies are computed, calculate the free energy steps and call:

json

{"tool": "catgo_catalysis", "arguments": {
  "action": "nrr",
  "params": {"dG_N2H": 0.50}
}}

DAG Structure

clean_slab --> geo_opt
*N2H  --> geo_opt --> freq --> gibbs
*NNH2 --> geo_opt --> freq --> gibbs
*N    --> geo_opt --> freq --> gibbs
*NH   --> geo_opt --> freq --> gibbs
*NH2  --> geo_opt --> freq --> gibbs
N2(g)  --> geo_opt --> freq --> gibbs (gas)
H2(g)  --> geo_opt --> freq --> gibbs (gas)
NH3(g) --> geo_opt --> freq --> gibbs (gas)

Total: ~23 tasks. The 8 branches are independent and run in parallel.

Common Pitfalls

NRR competes with HER (hydrogen evolution). A good NRR catalyst must suppress HER, so always compare dG_N2H with dG_H on the same surface.
The distal pathway (most common on metal surfaces) cleaves the N-N bond after partial hydrogenation. The alternating pathway hydrogenates both N atoms alternately before cleaving.
N2 activation is spin-dependent. Always use ISPIN=2 for NRR calculations, especially on Fe, Mo, and other magnetic substrates.
The simplified model uses only dG_N2H as the descriptor. For accurate screening, compute at least dG_N2H and dG_NH3 (desorption step) to check both ends of the pathway.
Gas-phase N2 is extremely stable (bond energy 9.79 eV). Use consistent reference energies: G(N2) from a gas-phase frequency calculation with phase="gas".

Files

Just SKILL.md in .claude/skills/nrr of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Nrr Overpotential next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Nrr Overpotential compared with similar skills
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Cpu Reductionnubjs/nub	4.4k	—	~2.8k	Automated safety check: Pass	MIT	today
Disk Reductionnubjs/nub	4.4k	—	~2.4k	Automated safety check: Pass	MIT	today
Performing False Positive Reduction In Siemmukul975/Anthropic-Cybersecurity-Skills	34k	—	~1.9k	Automated safety check: Pass	Apache-2.0	1 mo ago

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Questions about Nrr Overpotential

What does Nrr Overpotential do?

A skill your agent uses when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface. Nrr Overpotential is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

When should I use Nrr Overpotential?

Nrr Overpotential fits situations like: the user asks about NRR (nitrogen reduction reaction); ammonia synthesis; the electrochemical reduction of N2 to NH3 on a catalyst surface.

How do I install Nrr Overpotential in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a claude-code`. Or copy the skill folder (.claude/skills/nrr in Hello-QM/catgo-LRG) into .claude/skills/nrr-overpotential in your project. Claude Code loads it when a task matches its description.

How do I install Nrr Overpotential in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a codex`. Or copy the skill folder (.claude/skills/nrr in Hello-QM/catgo-LRG) into .agents/skills/nrr-overpotential in your project. Codex loads it when a task matches its description.

Can I use Nrr Overpotential in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add Hello-QM/catgo-LRG --skill nrr-overpotential -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/nrr-overpotential, .gemini/skills/nrr-overpotential, .github/skills/nrr-overpotential and .opencode/skills/nrr-overpotential in your project.

What does Nrr Overpotential need to run?

SKILL.md names no scripts, command-line tools or credentials: Nrr Overpotential is instructions for the agent only.

Does Nrr Overpotential access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Nrr Overpotential safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.

What licence does Nrr Overpotential use?

Nrr Overpotential is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Nrr Overpotential use?

About 2k tokens (SKILL.md is roughly 7.8k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Nrr Overpotential?

Skills that share tags, products or a category with Nrr Overpotential: Implementing Alert Fatigue Reduction (mukul975/Anthropic-Cybersecurity-Skills, 34k stars), Bio Reaction Enumeration (FreedomIntelligence/OpenClaw-Medical-Skills, 3.1k stars), Cpu Reduction (nubjs/nub, 4.4k stars) and Disk Reduction (nubjs/nub, 4.4k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Nrr Overpotential?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Nrr Overpotential

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SKILL.md

NRR Overpotential Calculation

Theory: Distal Pathway (6-Electron Transfer)

Overpotential

Atom-Balanced Free Energy Steps (Distal Pathway, CHE Convention)

pH Correction

Simplified Descriptor

Discussion Checkpoints

MCP Tool: catgo_catalysis action="nrr"

Basic NRR Overpotential (Single Descriptor)

Full Pathway Analysis

Alternating Pathway

Parameters

Return Format

Complete MCP Workflow: NRR on Fe(110)

1. Create workflow

2. Build slab and adsorbate structures

3. For each intermediate: geo_opt --> freq --> gibbs_energy

4. Add gas-phase references (N2, H2, NH3)

5. Compute overpotential

DAG Structure

Common Pitfalls

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