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.”
View CVDownload PDFPublications · 11
Citations
191
h-index
10
i10-index
10
Countries
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%.

191
Citations
11
Papers
8+
Years research
3
Countries
How the research actually runsDFT workflow, surface mechanism, computation layer, and the lab validation loop.
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 3.

Fetched via the OpenAlex and Crossref APIs, filterable and sortable alongside.

11
Publications
191
Citations (Google Scholar)
10
h-index
10
i10-index
2024· 3 citations

Thermodynamic properties calculations of Cu-based species

Yousuf M · Muhammad Fahad Arshad · Tian Z-Y

International Journal of Chemical Kinetics

doi:10.1002/kin.21708
2023· 5 citations

Insights into catalytic oxidation mechanism of CO over Cu catalyst: Experimental and modeling study

El Kasmi A · Muhammad Fahad Arshad · Waqas M · Monguen C K F · Azar F-Z · Wu L-N · Tian Z-Y

Materials Research Bulletin

doi:10.1016/J.MATERRESBULL.2023.112343
2023★ First Author· 2 citations

Insights into the Role of Carbonates and Hydroxides in La-Co Oxides for CO Catalytic Conversion

Muhammad Fahad Arshad · El Kasmi A · Fonzeu Monguen C K · Daniel S · Waqas M · Tian Z-Y

ES Energy & Environment

doi:10.30919/esee908
2022· 4 citations

Structure sensitivity of propane partial oxidation over chromium-manganese binary oxides

Fonzeu Monguen C K · El Kasmi A · Daniel S · Muhammad Fahad Arshad · Tian Z Y

Proceedings of the Combustion Institute

doi:10.1016/J.PROCI.2022.09.043
2022· 7 citations

Oxidative Dehydrogenation of Propane into Propene over Chromium Oxides

Fonzeu Monguen C K · el Kasmi A · Muhammad Fahad Arshad · Kouotou P M · Daniel S · Tian Z Y

Industrial & Engineering Chemistry Research

doi:10.1021/acs.iecr.2c00813
2022· 6 citations

Oxidative Dehydrogenation of Propane to Olefins Promoted by Zr Modified ZSM-5

Daniel S · Monguen C K F · El Kasmi A · Muhammad Fahad Arshad · Tian Z Y

Catalysis Letters

doi:10.1007/S10562-022-03977-6
2021★ First Author· 15 citations

Insight into one-step synthesis of active amorphous La-Co thin films for catalytic oxidation of CO

Muhammad Fahad Arshad · El Kasmi A · Waqas M · Tian Z-Y

Applications in Energy and Combustion Science

doi:10.1016/j.jaecs.2020.100021
2021★ First Author· 12 citations

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

Muhammad Fahad Arshad · Wu L N · El Kasmi A · Qin W · Tian Z Y

ACS Omega

doi:10.1021/acsomega.1c02178
2021· 8 citations

CO2 effect on catalytic abatement of VOC emissions over Cu-Co binary oxide films

el Kasmi A · Waqas M · Wu L N · Muhammad Fahad Arshad · Tian Z Y

Materials Research Bulletin

doi:10.1016/j.materresbull.2021.111456
2021· 11 citations

Mechanistic study of the CO oxidation reaction on the CuO (111) surface during chemical looping combustion

Wu L N · Tian Z Y · Kasmi A el · Muhammad Fahad Arshad · Qin W

Proceedings of the Combustion Institute

doi:10.1016/j.proci.2020.06.376
2021· 9 citations

Catalytic combustion of CO over Cu-doped iron oxides: CO2 effects on activity

Waqas M · El Kasmi A · Wu L N · Muhammad Fahad Arshad · Qin W · Tian Z Y

Fuel

doi:10.1016/j.fuel.2020.119760
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
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