A quantum-chemical study of the interaction between hydrogen sulfide and the simplest MeS and MeS(2) (Fe, Ti, W) sulfides was carried out. The correlations of catalytic activity in photodecomposition of hydrogen sulfide on Me/Al(2)O(3) catalysts with the heat of formation of complexes MeS(2) with hydrogen sulfide and changes in charge values of active metal upon complexation were found.