Transformation of biomass and CO 2 into renewable value-added chemicals and fuels has
been identified as a promising strategy to fulfill high energy demands, lower greenhouse …

High-throughput computational materials design is an emerging area of materials science.
By combining advanced thermodynamic and electronic-structure methods with intelligent …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs)
has opened the door to an increasing number of possible catalytic applications. The great …

Adsorption energies have significant value as predictors of catalytic performance. An
important method of increasing efficiency of adsorption energy calculations is to employ …

Size-selected clusters containing a handful of atoms may possess noble catalytic properties
different from nano-sized or bulk catalysts. Size-and composition-selected clusters can also …

Water oxidation is a key catalytic step for electrical fuel generation. Recently, significant
progress has been made in synthesizing electrocatalytic materials with reduced …

Computational studies of electrochemical reduction of CO2 to CO, HCOOH and CH4 were
carried out using tetra-atomic transition metal clusters (Fe4, Co4, Ni4, Cu4 and Pt4) at the …

A major goal/challenge in catalysis research is to design stable catalysts that selectively
form targeted products in high yields. This chapter presents a brief overview of recent …

Research on nanoparticles obtained on biological supports is a topic of growing interest in
nanoscience, especially regarding catalytic applications. Silver nanoparticles (AgNPs) have …