Computational Physics. Materials Science. Catalysis

A scientific journey that led home.

I am a Filipino computational scientist and educator. After more than a decade abroad, I returned to the Philippines, bringing my work in materials and catalysis into research, teaching, and mentorship.

Ryan L. Arevalo

LPT, MEng, MSci, PhD

Explore my research View publications

Ryan L. Arevalo, computational materials scientist and catalysis researcher

50+Refereed Publications

60+Conference Disseminations

2Patented Inventions

10+Years Professional Research Experience

01 / RESEARCH

Small scales.
Fundamental questions.

My research connects electronic structure, surface chemistry, and reaction mechanisms to the design of catalytic materials for energy conversion.

Research Highlights

REACTION PATHWAYSRh(211)

Conceptual reaction pathway on Rh(211): C1 species form C2 intermediates that can recycle or proceed to ethanol.

Carbonyl recycling

LATEST RESEARCH

Carbonyl Recycling Limits Productive Ethanol Formation during Syngas Conversion on Rh(211): A First-Principles Microkinetic Analysis

ChemRxiv · 2026 Preprint

Following reaction pathways on rhodium reveals how carbonyl recycling can limit ethanol production from syngas.

Read the preprint

CATALYST DESIGNNi(211)

Conceptual nickel surface cross-section: subsurface modification, shown in blue, influences carbon binding.

Subsurface control of carbon binding

MOST CITED

Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design

Scientific Reports · 7, 13963 · 2017

Atoms beneath a nickel surface can change how methane breaks apart, suggesting a route to catalysts that resist carbon buildup.

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HYDROGEN EVOLUTIONPt–Ru

Schematic platinum-ruthenium nanoparticles and an intratube nanowire on a carbon nanotube support for hydrogen evolution.

Active sites inside and on nanotubes

HIGH-IMPACT PUBLICATION

Hydrogen evolution in alkaline medium on intratube and surface decorated PtRu catalyst

Applied Catalysis B: Environmental · 315, 121541 · 2022

Platinum–ruthenium structures on carbon nanotubes enable efficient hydrogen production with low noble-metal loading, supported by first-principles insight.

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Research Themes

HETEROGENEOUS CATALYSIS01

Conceptual methane activation on a catalyst surface, forming adsorbed methyl and hydrogen at surface sites.

From molecules
to mechanisms

Understanding methane activation, carbon monoxide conversion, and higher alcohol synthesis on metal and oxide surfaces.

Methane chemistrySyngas conversion

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ELECTROCHEMISTRY02

Conceptual electrode–electrolyte interface showing charge transfer to surface sites and hydrogen evolution.

Materials for
energy conversion

Investigating the atomic-scale chemistry behind hydrogen evolution, oxygen reactions, and borohydride electro-oxidation.

ElectrocatalysisHydrogen

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COMPUTATIONAL DESIGN03

Conceptual workflow connecting atomic structure, density functional theory calculations, and insight into surface reactivity.

How structure
shapes reactivity

Studying how alloy composition, surface structure, and subsurface atoms change adsorption, stability, and catalytic reactions.

First principlesSurface science

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METHODS & PERSPECTIVE

Density functional theory · Materials modelling & simulation · Reaction energetics · Surface thermodynamics

02 / PUBLICATIONS

A body of work.

Google Scholar

2026

Electrochemical Surface Composition of Iridium Oxide IrO2(110): Implications for the oxygen evolution reaction mechanism

R.L. Arevalo, J.S. Gueriba, H. Nakanishi

ACS Omega 11 (2026), 4692–4698

View article

2026

First-Principles Calculation of the Electrochemical Surface State of Iridium Oxide IrO2(110) Under Oxygen Evolution Reaction Conditions

R.L. Arevalo^*

Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT10), Tokyo, 2026

A scientific journey that led home.

Small scales.Fundamental questions.

Research Highlights

Carbonyl Recycling Limits Productive Ethanol Formation during Syngas Conversion on Rh(211): A First-Principles Microkinetic Analysis

Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design

Hydrogen evolution in alkaline medium on intratube and surface decorated PtRu catalyst

Research Themes

From molecules to mechanisms

Materials for energy conversion

How structure shapes reactivity

A body of work.

Electrochemical Surface Composition of Iridium Oxide IrO2(110): Implications for the oxygen evolution reaction mechanism

First-Principles Calculation of the Electrochemical Surface State of Iridium Oxide IrO2(110) Under Oxygen Evolution Reaction Conditions

Effect of alloying in carbon monoxide reactions on a stepped rhodium surface

A First Principles Mechanistic Study of Higher Alcohol Synthesis from Syngas on a Stepped Rhodium Surface

Computational surface Pourbaix diagrams to unravel cathodic hydride formation on defective palladium surfaces

Computational unraveling of cathodic hydride formation on palladium surfaces

Unravelling electrochemically induced active sites on Pd

First-principles Reaction-Analysis and Catalyst-Redesign for Higher Alcohol Synthesis from Syngas

Role of decomposition products in oxidation reactions using metal complexes as catalysts: A case study

Sulfur-poisoning resistant methane oxidation catalyst

Electronic Properties of Complex Oxides

Hydrogen evolution in alkaline medium on intratube and surface decorated PtRu catalyst

Elucidation of structure-activity relations in proton electroreduction at Pd surfaces: Theoretical and experimental study

Carbon conversion under steam reforming environment: Influence of surface-bound oxidants on reaction path

Kinetic studies of methane decomposition and dry reforming on Ni-based stepped surfaces

Estimation of metal surface oxidation resistance by ab initio thermodynamics calculation

PdRuIr ternary alloy as an effective NO reduction catalyst: insights from first-principles calculation

Density functional theory-based calculation shed new light on the bizarre addition of cysteine thiol to dopaquinone

Methane activation catalyst with anti-coking property

DFT-Guided Design of Catalysts for Methane Activation

Computational Materials Design: Insights on catalyst design for methane dry reforming on Ni-based stepped surfaces

First principles analysis of NO dissociation on the quaternary alloy PdRuIrM (M = Ni, Co, Fe): Effect of the fourth metal alloy on surface reactivity

Ab initio analysis on the capability of PdRuIr ternary alloy as an NO reduction catalyst

PdRuIr ternary alloy as an effective NO reduction catalyst: Insights from first principles calculation

Dissociative H2 adsorption on Pt/M (M = Mn, Fe, Co) bimettalic systems using density functional theory

合金触媒表⾯における水素化反応の理論計算

Direct formaldehyde dissociation on (111) and (0001) surfaces

An International Graduate-School-Level Collaborative Program in NIT Akashi on Cutting Edge Research and Project Developments

Adsorption of CH4 and SO2 on unsupported Pd1-xMxO(101)

Vanadium doped Polyoxometalate: Induced active sites and increased hydrogen adsorption

Rational Synthesis for a Noble Metal Carbide

Quantum and atomic scale materials modeling in the Philippines: Status, challenges, and recommendations

Role of water dissociation kinetics on Ni-catalyzed atomic carbon conversion in a steam reforming environment: Which path to take?

Hydrogen and Hydrogen-Containing Molecules on Metal Surfaces: Towards the Realization of Sustainable Hydrogen Economy

First principles study of oxygen reduction reaction on Pt

Binding mechanism of L-cysteine to dopaquinone investigated by density functional theory-based calculation

Pyroelectric properties of Zirconium-doped BaTiO3 solid solutions using X-ray diffraction and first principles calculations

Sulfation of a PdO(101) methane oxidation catalyst: Mechanism revealed by first principles calculations

Surface compositions of Pt-Pd/Pd(111) alloys in the presence of O and OH during oxygen reduction reaction: A first principles study

Sulfation of PdO(101) Methane Oxidation Catalyst: Mechanism Revealed by First Principles Calculations

Adsorption of carbohydrazide on Au(111) and Au3Ni(111) surfaces

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

DFT-guided design of catalysts for methane activation

Methane decomposition on Ni surface: Towards designing non-coking catalysts for hydrocarbon reforming

Methane activation on Ni surface: DFT-based insights into catalyst design

DFT-guided design of non-coking Ni-based catalysts for methane reforming

Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design

On understanding ternary alloys: Third-metal effect of PdRuM (M=Rh,Ir) on NO reduction

NO reduction on ternary alloy PdRuM (M = Rh, Ir) catalysts using first principles calculations

Sophisticated design of molecular bridge devices

First principles study of oxygen reduction reaction on Pt(110) and PtML/Ag(110) surfaces

Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design

First principles study of methane decomposition on B5 step-edge type site of Ru surface

Ru-catalyzed steam methane reforming: Mechanistic study from first principles calculations

First principles calculation of transition metal binary alloys: Phase stability and surface effect

Effects of introduction of α-carboxylate, N-methyl, and N-formyl groups on intramolecular cyclization of o-quinone amines: Density functional theory-based study

Branching reaction in melanogenesis: The effect of intramolecular cyclization on thiol binding

Density functional theory-based first principles calculations of rhododendrol-quinone reactions: Preference to thiol binding over cyclization

How do Ru and Ni surface catalyze the decomposition of methane? New insights for catalyst design

How do Ru and Ni surface catalyze the decomposition of methane? New insights for catalyst design

Catalysis of steam methane reforming: From electronic properties to thermodynamics

How do Ru and Ni surfaces catalyze the steam reforming of methane?

PdRuRh Ternary Alloy as NO Reduction Catalyst: A DFT-based First Principles Analysis

Computational materials design of virtual noble metals

2D materials for fuel cell: Functionalization of graphitic carbon nitride for oxygen reduction reaction (ORR) application

Surface segregation and stability of PdRuM (M = Rh, Ir, Ni, Ag) ternary metal alloy surfaces through first principles-based studies

First principles based studies of PdRuM (M=Rh, Ir, Ni, Ag) ternary metal alloy surfaces: Surface segregation and stability

Quantum simulation for the motion of positive-muon in materials and its application for Mu-SR spin state analysis

HCHO dissociation on Pt(111) and Rh(111)

Small scales.
Fundamental questions.

From molecules
to mechanisms

Materials for
energy conversion

How structure
shapes reactivity

Across disciplines.
Across borders.

Sharing the tools
to ask better questions.