Open to Opportunities·Lat 31.5204°N · Lon 74.3587°E

Dr. Muhammad Fahad Arshad

Experimental & Computational Catalysis Researcher · Specializing in heterogeneous catalysis, DFT, MD, and AI/ML for hydrogen production and CO₂ valorisation.

“Bridging experimental characterisation and high-performance computation to advance hydrogen production and CO₂ valorisation.”
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PK · CN · MA
Dr. Muhammad Fahad Arshad
DFT · MD · ML
H₂ · CO₂ · zeolites

A researcher at the boundary of simulation and the flask.

Profile

Dr. M. Fahad Arshad

PhD · Engineering Thermophysics

📍 Lahore, Pakistan
✉️ m.fahad1448@gmail.com
📞 +92-321-4881565
🌐 muhammad1438.github.io
GitHubLinkedInScholar

I am an experimental and computational catalysis researcher — bridging hands-on heterogeneous experimentation with high-performance molecular modeling (DFT, molecular dynamics, and AI/ML) to design low-carbon hydrogen production and CO₂ utilization pathways.

Over eight years of research across Pakistan, China, and Morocco, I have designed reactor innovations, mentored multinational research groups, and built data-driven workflows that accelerate catalyst discovery from initial electronic structure concepts to pilot-scale autoclave validations.

Most recently, at UM6P Morocco, I drove autonomous catalyst screening protocols, utilizing machine learning algorithms and language model tooling to reduce experimental screening timelines by approximately 40%.

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S01

DFT Calculations

Electronic structure and surface energetics.

S02

Adsorption Energies

Binding maps for reactants and intermediates.

S03

Transition States

Barriers, pathways, and rate-limiting steps.

S04

Microkinetics

Rate models connected to operating windows.

S05

Reactor Simulation

Transport, conversion, and scale-up behavior.

S06

AI Screening

Model-guided catalyst prioritization.

S07

Validation

Autoclave, synthesis, and characterization loops.

S08

Energy Impact

Hydrogen and CO2 conversion outcomes.

Surface mechanism

Sequential C-H scission, H recombination, and CO2-assisted carbon management.

net: CH4 -> C(s) + 2H2
methane decomposition laneCH4(g) + * -> CH4* -> C* + 4H*
1
CH4*
adsorbed methane
2
CH3* + H*
first C-H scission
3
CH2* + 2H*
second H removed
4
CH* + 3H*
deep dehydrogenation
5
C* + 4H*
surface carbon
CH4*CH3* + H*CH2* + 2H*CH* + 3H*C* + 4H*H* + H* -> H2(g)relative surface free energyC* remains on catalyst
CO2 / DRM branchCO2* + H* -> COOH* -> CO* + OH*
CO2*
adsorb
COOH*
carboxyl
CO* + OH*
CO route

DFT computation layer

Surface slab, charge density, SCF convergence, adsorption and transition-state descriptors.

k-mesh 5x5x1NEB / TS searchDelta G‡E_ads(CHx*)
SCF convergence
cycle 192 meV
cycle 278 meV
cycle 354 meV
cycle 432 meV
cycle 51e-6 eV
Bader chargeDOS / PDOSadsorption mapbarrier ranking

Experimental validation loop

Gas feeds, heated catalyst bed, pressure reactor logic, and analytical characterization.

CH4CO2H2heated catalyst bedGC/MSoutletXRDXPSRaman

Eight years across three continents.

From mechanical manufacturing drawings in Lahore to high-performance supercomputing clusters in Beijing and Ben Guerir.

Jan 2025 → May 2026📍 Ben Guerir, Morocco

Postdoctoral Researcher · Chemical & Biochemical Sciences

University Mohammed VI Polytechnic (UM6P)

  • Steered multi-institutional hydrogen production and CO₂ valorisation programmes from concept to pilot scale.
  • Automated DFT, MD, and micro-kinetic HPC pipelines for catalyst stability and reaction-pathway studies.
  • ML + LLM tooling reducing experimental screening time by ~40%.
  • Built OpenContextFramework — an agentic AI for literature mining and hypothesis generation.
  • High-pressure autoclave experiments with biomass feedstocks; zeolite catalyst synthesis & characterisation.
Aug 2023 → Aug 2024📍 Beijing, China

Postdoctoral Researcher

Institute of Engineering Thermophysics, Chinese Academy of Sciences (CAS)

  • Mentored a cohort of 5+ international researchers; instituted protocols that raised catalytic-test repeatability by 25%.
  • Co-led CO oxidation and methane activation campaigns — three peer-reviewed papers and two invited talks.
  • Managed instrumentation sharing across CAS institutes, doubling collaborative project inflow.
Jun 2016 → Jul 2017📍 Lahore, Pakistan

Intern Engineer

Pakistan Industrial Technical Assistance Centre (PITAC)

  • Supported CAD/CAM workflows and produced fabrication drawings for bespoke tooling projects.
  • Documented test procedures, contributing to design refinements for thermal systems.

Foundations in thermophysics& thermodynamics.

PhD · Engineering Thermophysics

University of Chinese Academy of Sciences

New Technology Lab · Beijing, China

Thesis: Investigation on catalysis and surface thermochemistry of La-based transition metal oxide catalysts.

DFTMicro-kineticsReactor design+35% quantum efficiency
Aug 2017 → Aug 2023
BSc · Mechanical Engineering

University of Engineering & Technology

Lahore, Pakistan

Specialisation in fluid dynamics with industry-sponsored capstone projects covering thermodynamics, heat transfer, and energy systems.

ThermodynamicsHeat transferCFDExperimental validation
Sep 2012 → Jul 2016

A constellation of capabilities.

Hover nodes to reveal specific tools and models. Use group legends to toggle focus on specific expertise subnets.

05·⟨2 1 0⟩Software

Tools I've shipped for my own research.

Open-source utilities and frameworks engineered across Python, Rust, and agentic AI models to streamline scientific workflows.

Autoclave Calculator

Python

Pressure-parameter calculator for high-pressure autoclave experiments — keeps biomass and catalytic runs within safe operating envelopes.

github repo ->

oa_corpus

Python

Scientific publication downloader and corpus builder — turns OpenAlex queries into mineable text bodies for large-scale literature analysis.

github repo ->

scrysrust

Rust

Rust-based molecular-modelling toolkit. Fast DFT pre/post-processing, leveraging Rust's zero-cost abstractions for crystallographic workloads.

github repo ->

OpenContextFramework

AI Agent

Agentic AI framework for scientific workflows — automated catalyst screening, literature-informed hypothesis generation, and tool use across DFT pipelines.

github repo ->
06·[h k l]Publications

11 peer-reviewed papers, first-author on 4.

Academic publications fetched directly via OpenAlex + Crossref APIs, sorted and filterable dynamically below.

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07·{h k l}Recognition

Awards, conferences, and academic contributions.

Awards & Fellowships

2022

Outstanding International Student

University of Chinese Academy of Sciences · Beijing

2020–24

CAS–TWAS Fellowship

The World Academy of Sciences

2017–20

Belt & Road Fellowship

UCAS · Beijing

Conferences & Lectures

ECM

European Combustion Meeting · Oral Talk

“Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition-Metal Species”

2025–26

Lecturer · Process Engineering

UM6P Morocco · Reactor design, process optimisation, chemical-process safety.

2020–21

Graduate Teaching Assistant

University of Chinese Academy of Sciences · Postgraduate tutorials & lab supervisor.

Let's collaborate.

Open to postdoctoral positions, Senior R&D scientist roles, and project consultancies in green energy, catalysis, and ML.

H₂ Production ·CO₂ Valorisation ·DFT ·Molecular Dynamics ·Machine Learning ·Zeolites ·Heterogeneous Catalysis ·Biomass ·Photocatalysis ·H₂ Production ·CO₂ Valorisation ·DFT ·Molecular Dynamics ·Machine Learning ·Zeolites ·Heterogeneous Catalysis ·Biomass ·Photocatalysis ·

Connection Node

Interested in postdoctoral research collaborations, computational modeling projects, or academic consults? Send a message and let's build the future of green science together.

Location
Lahore, Pakistan
Email
m.fahad1448@gmail.com
Phone
+92-321-4881565
githublinkedinorcid

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